[ CAS No. 811842-30-5 ] {[proInfo.proName]}

Name: 811842-30-5|2-Bromo-1-fluoro-4-iodobenzene|97%
Brand: Ambeed
SKU: A231608
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2D 3D

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Quality Control of [ 811842-30-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 811842-30-5 ]

SDS Specification

Alternatived Products of [ 811842-30-5 ]

Product Details of [ 811842-30-5 ]

CAS No. :	811842-30-5	MDL No. :	MFCD04116322
Formula :	C₆H₃BrFI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHRMBQARSBULRX-UHFFFAOYSA-N
M.W :	300.89	Pubchem ID :	2756980
Synonyms :

Calculated chemistry of [ 811842-30-5 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.82
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.53

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0145 mg/ml ; 0.0000483 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.04
Solubility :	0.276 mg/ml ; 0.000916 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.0103 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

Safety of [ 811842-30-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 811842-30-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 811842-30-5 ]
Downstream synthetic route of [ 811842-30-5 ]

[ 811842-30-5 ] Synthesis Path-Upstream 1~3

1
[ 656-64-4 ]
[ 811842-30-5 ]

Yield	Reaction Conditions	Operation in experiment
86%	Stage #1: With hydrogenchloride In water at 20℃; for 24 h; Stage #2: With sodium nitrite In water at -10 - 5℃; for 0.5 h; Stage #3: With potassium iodide In water at 10 - 40℃; for 4 h;	Into a 1 L four-necked round bottom flask equipped with a stirrer, a Liebig condenser, a 100 mL dropping funnel and a thermometer, 630 mL of water,84 mL (0.926 mol) of concentrated hydrochloric acid and 54.7 g (0.241 mol) of 3-bromo-4-fluoroaniline were placed and stirred at room temperature for one day.Subsequently, the solution was cooled to -10 ° C. with an ice water bath and an aqueous solution (63 mL) of 19.0 g (0.270 mol) of sodium nitrite was added dropwise at a temperature not exceeding 5 ° C., followed by stirring at 5 ° C. or lower for 30 minutes, And filtered using a filter aid to obtain an aqueous solution of a diazonium salt.Next, 42.0 g (0.251 mol) of potassium iodide and 125 mL of water were placed in a 2 L four-necked round bottom flask equipped with a stirrer, Erlin condenser, 1 L dropping funnel and thermometer, And the mixture was stirred at 10 ° C. Then, after the aqueous solution of the diazonium salt was dropped, the water bath was removed and the temperature was returned to room temperature, then the temperature was raised to 40 ° C., and the mixture was stirred at the same temperature for 4 hours. The resulting reaction solution was returned to room temperature again, 270 mL of DCM was added and the mixture was transferred to a 2 L separatory funnel, then the aqueous layer was separated, and extracted with 220 mL of DCM. Next, the DCM layers were combined, washed with 220 mL of 20percent aqueous sodium thiosulfate solution, 220 mL of saturated aqueous multilayer, 220 mL of water three times, dried with magnesium sulfate, then removed by suction filtration of magnesium sulfate, The solvent was distilled off under reduced pressure. Subsequently, the obtained crude oil was purified by silica gel column chromatography using n-heptane as a developing solvent to obtain 62.5 g (yield 86.0percent) of the target compound.
74%	Stage #1: With hydrogenchloride; sodium nitrite In water at 0℃; for 0.25 h; Stage #2: With potassium iodide In water at 0℃; for 0.75 h;	Add at 0 °C a solution of sodium nitrite (2. 0 g, 28. 9 mmol) in water (15 mL) to a suspension of 3-bromo-4-fluorophenylamine (5. 0 g, 26. 3 mmol) in a 6 N aqueous solution of hydrochloric acid (25 mL) at 0 °C slowly over 10 min. Stir the mixture at 0 °C for 5 min. Add this solution to a solution of potassium iodide (4. 37 g, 26. 3 mmol) in water (125 mL) via syringe at 0 °C under nitrogen over 15 min. Stir at 0 °C for 30 min. Warm to room temperature. Extract with four times with dichloromethane (100 mL), dry (sodium sulfate), filter, and concentrate. Purify by silica gel chromatography, eluting with 100 : 0 to 95 : 5 hexanes : ethyl acetate to give the title compound as a colorless oil (5. 83 g, 74percent). 1H NMR (300 MHz, Cd13) 5 6. 82-6. 91 (t, J = 8. 5 Hz, 1H), 7. 54-7. 61 (m, 1H), 7. 83- 7. 90 (dd, J = 2. 1 Hz, J = 6. 4 Hz, 1H).

Reference： [1] Patent: JP2018/90561, 2018, A, . Location in patent: Paragraph 0088
[2] Patent: WO2005/94822, 2005, A1, . Location in patent: Page/Page column 45

2
[ 1072-85-1 ]
[ 811842-30-5 ]

Reference： [1] Patent: JP2018/90561, 2018, A,

3
[ 701-45-1 ]
[ 811842-30-5 ]

Reference： [1] Patent: JP2018/90561, 2018, A,

[ 811842-30-5 ] Synthesis Path-Downstream 1~80

1
[ 329202-22-4 ]
[ 811842-30-5 ]
[ 866686-11-5 ]

Yield	Reaction Conditions	Operation in experiment
82%	With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 20℃; for 24h;	Add bis (triphenylphosphine) palladium (II) dichloride (77 mg, 0. 11 mmol), copper (I) iodide (42 mg, 0. 22 mmol), and 3-chloro-5-ethynylpyridine, (prepared as described in PREPARATION 27), (300 mg, 2. 2 mmol) to a solution of 2-bromo-1-fluoro-4- iodobenzene, (prepared as described in PREPARATION 43), (0. 78 g, 2. 6 mmol) in triethylamine (3. 3 mL, 33 mmol). Stir at room temperature for 24 h then concentrate. Purify by silica gel chromatography, eluting with 75 : 25 dichloromethane : hexanes to 100 : 0 dichloromethane : hexanes to 95 : 5 dichloromethane : ethyl acetate, followed by a second silica gel chromatography, eluting with 95 : 5 to 90 : 10 hexanes : ethyl acetate, to give the title compound as a white solid (560 mg, 82%). 1H NMR (300 MHz, CDCl3) 6 7. 09-7. 17 (t, J = 8. 4 Hz, 1H), 7. 42-7. 51 (m, 1H), 7. 73- 7. 82 (m, 2H), 8. 52-8. 56 (d, J = 2. 3 Hz, 1H), 8. 59-8. 63 (d, J= 1. 7 Hz, 1H) ; MS (APCI) : m/z=310 [M+H]+.

Reference： [1]Patent: WO2005/94822,2005,A1 .Location in patent: Page/Page column 104-105

2
[ 686768-50-3 ]
[ 811842-30-5 ]
[ 866686-54-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 20℃; for 20h;	Add bis (triphenylphosphine) palladium (II) dichloride (93 mg, 0. 13 mmol), copper (I) iodide (50 mg, 0. 26 mmol), and 3-ethynyl-5-methoxypyridine, (prepared as described in PREPARATION 10), (350 mg, 2. 6 mmol) to a solution of 2-bromo-1-fluoro-4- iodobenzene, (prepared as described in PREPARATION 43), (1. 03 g, 3. 4 mmol) in triethylamine (4. 0 mL, 39. 5 mmol). Stir at room temperature for 20 h then concentrate. Purify by silica gel chromatography, eluting with 100 : 0 to 80 : 20 dichloromethane : ethyl acetate, followed by a second silica gel chromatography, eluting with 75 : 25 to 60 : 40 hexanes : ethyl acetate, to give the title compound as a white solid (750 mg, 93%). 1H NMR (300 MHz, Cd13) 8 3. 88 (s, 3H), 7. 08-7. 17 (t, J = 8. 4 Hz, 1H), 7. 27-7. 34 (m, 1H), 7. 43-7. 50 (m, 1H), 7. 74-7. 80 (m, 1H), 8. 27-8. 30 (d, J = 2. 9 Hz, 1H), 8. 33-8. 37 (d, J = 1. 6 Hz, 1H) ; MS (APCI) : m/z = 306 [M+H] +.

Reference： [1]Patent: WO2005/94822,2005,A1 .Location in patent: Page/Page column 117

3
[ 656-64-4 ]
[ 811842-30-5 ]

Yield	Reaction Conditions	Operation in experiment
86%		Into a 1 L four-necked round bottom flask equipped with a stirrer, a Liebig condenser, a 100 mL dropping funnel and a thermometer, 630 mL of water,84 mL (0.926 mol) of concentrated hydrochloric acid and 54.7 g (0.241 mol) of 3-bromo-4-fluoroaniline were placed and stirred at room temperature for one day.Subsequently, the solution was cooled to -10 C. with an ice water bath and an aqueous solution (63 mL) of 19.0 g (0.270 mol) of sodium nitrite was added dropwise at a temperature not exceeding 5 C., followed by stirring at 5 C. or lower for 30 minutes, And filtered using a filter aid to obtain an aqueous solution of a diazonium salt.Next, 42.0 g (0.251 mol) of potassium iodide and 125 mL of water were placed in a 2 L four-necked round bottom flask equipped with a stirrer, Erlin condenser, 1 L dropping funnel and thermometer, And the mixture was stirred at 10 C. Then, after the aqueous solution of the diazonium salt was dropped, the water bath was removed and the temperature was returned to room temperature, then the temperature was raised to 40 C., and the mixture was stirred at the same temperature for 4 hours. The resulting reaction solution was returned to room temperature again, 270 mL of DCM was added and the mixture was transferred to a 2 L separatory funnel, then the aqueous layer was separated, and extracted with 220 mL of DCM. Next, the DCM layers were combined, washed with 220 mL of 20% aqueous sodium thiosulfate solution, 220 mL of saturated aqueous multilayer, 220 mL of water three times, dried with magnesium sulfate, then removed by suction filtration of magnesium sulfate, The solvent was distilled off under reduced pressure. Subsequently, the obtained crude oil was purified by silica gel column chromatography using n-heptane as a developing solvent to obtain 62.5 g (yield 86.0%) of the target compound.
74%		Add at 0 C a solution of sodium nitrite (2. 0 g, 28. 9 mmol) in water (15 mL) to a suspension of 3-bromo-4-fluorophenylamine (5. 0 g, 26. 3 mmol) in a 6 N aqueous solution of hydrochloric acid (25 mL) at 0 C slowly over 10 min. Stir the mixture at 0 C for 5 min. Add this solution to a solution of potassium iodide (4. 37 g, 26. 3 mmol) in water (125 mL) via syringe at 0 C under nitrogen over 15 min. Stir at 0 C for 30 min. Warm to room temperature. Extract with four times with dichloromethane (100 mL), dry (sodium sulfate), filter, and concentrate. Purify by silica gel chromatography, eluting with 100 : 0 to 95 : 5 hexanes : ethyl acetate to give the title compound as a colorless oil (5. 83 g, 74%). 1H NMR (300 MHz, Cd13) 5 6. 82-6. 91 (t, J = 8. 5 Hz, 1H), 7. 54-7. 61 (m, 1H), 7. 83- 7. 90 (dd, J = 2. 1 Hz, J = 6. 4 Hz, 1H).

Reference： [1]Patent: JP2018/90561,2018,A .Location in patent: Paragraph 0088
[2]Patent: WO2005/94822,2005,A1 .Location in patent: Page/Page column 45

4
[ 811842-30-5 ]
[ 1034669-82-3 ]
[ 1034669-84-5 ]

Yield	Reaction Conditions	Operation in experiment
91%	With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; at 20℃; for 2h;	Example 9; 6-[(3-Bromo-4-fluorophenyl)ethynyl]chromane; To a mixture of bis(triphenylphospine)palladium(II)dichloride (0.12 g, 0.17 mmol) and cuprous iodide (0.032 g, 0.17 mmol) in anhydrous tetrahydrofuran (40 mL) was triethylamine (11.4 mL, 81.7 mmol) added dropwise under an atmosphere of argon. A solution of 6-ethynylchromane (2.6 g, 16,6 mmol) in anhydrous tetrahydrofuran (10 mL) was added dropwise followed by addition of 2-bromo-l-fluoro-4-iodobenzene (5.0 g, 16.6 <n="58"/>mmol). The reaction mixture was stirred at room temperature for 2 h. The crude mixture was diluted with ethyl acetate, washed with 1 M aqueous hydrochloric acid, water and saturated aqueous sodium hydrogen carbonate. The organic layer was dried over magnesium sulfate, filtered and concentrated. The residue was purified by column 5 chromatography, using heptane/ethyl acetate 15:1 to 10:1 as the eluent, to give 5.0 g (91% yield) of the title compound: 1H NMR (CDCl3) delta 7.71 (dd, J= 6.6, 2.02 Hz, 1 H), 7.38 - 7.44 (m, 1 H), 7.21 - 7.26 (m, 2 H), 7.09 (t, J= 8.5 Hz, 1 H), 6.77 (d, J= 8.1 Hz, 1 H), 4.22 (t, 2 H), 2.79 (t, J= 6.6 Hz, 2 H), 1.99 - 2.07 (m, 2 H); MS (APPI+) m/z 331.0, 333.0 [M+H]+.

Reference： [1]Patent: WO2008/76043,2008,A1 .Location in patent: Page/Page column 56-57

5
[ 811842-30-5 ]
[ 1066-54-2 ]
[ 1035265-80-5 ]

Yield	Reaction Conditions	Operation in experiment
92%	With piperidine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; for 18h;Inert atmosphere;	[0540] STEP 1. To a solution of <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (6.0 g, 20.0 mmol), ethynyl-trimethylsilane (4.20 mL, 30.0 mmol) and piperidine (3.0 mL, 30.0 mmol) in anhydrous tetrahydrofuran (100 mL) copper(I) iodide (0.38 g, 2.0 mmol) was added, followed by the addition of bis(triphenylphosphine)palladium(II) dichloride (0.70 g, 1.0 mmol) and the reaction mixture was stirred under an atmosphere of nitrogen for 18 hours. The mixture was diluted with ethyl acetate (250 mL) and filtered through a pad of Celite, washed with an additional portion of ethyl acetate (100 mL). The combined phases were washed with 1M aqueous hydrochloric acid (2x 150 mL) and brine (150 mL), dried over anhydrous sodium sulfate and concentrated. The resulting crude was purified by gradient silica gel flash chromatography (0-20% ethyl acetate in hexanes) to give ((4-bromo-3-fluorophenyl)ethynyl)trimethylsilane (5.0 g, 92%).
	With piperidine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; at 20℃; for 0.5h;	To a mixture of 2-bromo-l-fluoro-4-iodobenzene (11.30 g, 37.6 mmol), copper(I) iodide (715 mg, 3.76 mmol), bis(triphenylrhohosphme)palladium(II) dichloride (1.32 g, 1.90 mmol) and piperidine (5.21 mL, 5.26 mmol) in anhydrous tetrahydrofuran (150 mL) ethynyl(trimethyl)silane (7.43 mL, 5.26 mmol) was added under an atmosphere of argon. The reaction mixture was stirred at room temperature for 0.5 h. The mixture was filtered and the solvent was evaporated in vacuo. Purification by column chromatography, using 0- 20% ethyl acetate in heptane as the eluent, gave the trimethylsilyl protected product. To remove the trimethylsilyl group, potassium carbonate (15.6 g, 113 mmol) and methanol (100 mL) were added to the product and the mixture was stirred at room temperature for 45 min. The slurry was filtered and the solvent was evaporated in vacuo. Water was added and the mixture was extracted with ethyl acetate. The combined organic extracts were washed with aqueous saturated sodium chloride, dried over magnesium sulfate, filtered and the solvent was evaporated in vacuo to give 6.70 g (90% yield) of the title compound: 1H- NMR (DMS(W*) delta 7.85 (dd, J = 6.6, 2.1 Hz, 1 H), 7.58-7.52 (m, 1 H), 7.40 (t, J = 8.8 Hz, 1 H), 4.30 (s, 1 H); MS (EI) m/z 198, 200 [M+.].

Reference： [1]Patent: WO2017/223516,2017,A1 .Location in patent: Paragraph 0540
[2]Patent: WO2008/76046,2008,A1 .Location in patent: Page/Page column 86-87

6
[ 811842-30-5 ]
[ 1035267-66-3 ]
[ 1035267-65-2 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; at 20℃; for 3h;	A suspension of 2,6-diethyl-4-[(trimethyIsilyl)ethynyl]pyridine (2.61 g, 11.3 mmol) and potassium carbonate (7.78 g, 56.4 mmol) in methanol (20 mL) was stirred at room temperature for 2 h. The methanol was evaporated, water was added and the mixture was extracted with dichloromethane. The combined organic phases were dried over sodium sulfate and concentrated in vacuo. The residue was dissolved in anhydrous tetrahydrofuran (10 mL) and added to a solution of 2-bromo-l-fluoro-4-iodobenzene (3.39 g, 11.3 mmol), dichlorobis(triphenylphosphine)palladium (39 mg, 0.056 mmol) and copper(I) iodide (11 mg, 0.056 mmol in anhydrous tetrahydrofuran (30 mL) and triethylamine (15 mL). The reaction mixture was stirred at room temperature for 3 h, neutralized using hydrochloric acid (2 M) and extracted with dichloromethane. The combined organic phases were concentrated in vacuo and the residue was purified by column chromatography, using a gradient of ethyl acetate (0 to 40%) in n-heptane as the eluent, to give 2.4 g (64% yield) of the title compound: MS (ESI) m/z 334 [M+l]+.

Reference： [1]Patent: WO2008/76046,2008,A1 .Location in patent: Page/Page column 188

7
[ 811842-30-5 ]
[ 30413-56-0 ]
[ 1035267-67-4 ]

Yield	Reaction Conditions	Operation in experiment
63%	With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; at 20℃; for 3h;	2-Bromo-l-fluoro-4-iodobenzene (890 mg, 7.6 mmol), dichlorobis(triphenylphosphine)palladium (27 mg, 0.038 mmol) and copper(I) iodide (7 mg, 0.038 mmol) were dissolved in anhydrous tetrahydrofuran (30 mL) and triethylamine (15 mL). 4-Ethynyl-2-methylpyridine (890 mg, 7.6 mmol) was added, the reaction stirred at room temperature for 3 h and then neutralized using hydrochloric acid (2 M). The solution was extracted with dichloromethane and the combined organic phases were concentrated in vacuo. Purification by column chromatography, using a gradient of ethyl acetate (0 to 40%) in «-heptane as the eluent, gave 1.4 g (63% yield) of the title compound: MS (ESI) m/z 426 [M+l]+.

Reference： [1]Patent: WO2008/76046,2008,A1 .Location in patent: Page/Page column 189

8
[ 811842-30-5 ]
[ 1062614-31-6 ]
[ 1062614-35-0 ]

Yield	Reaction Conditions	Operation in experiment
79%	With copper(l) iodide; triethylamine;bis-triphenylphosphine-palladium(II) chloride; In N,N-dimethyl-formamide; for 1h;	Step 3: 2-bromo-4-((4-(difluoromethoxy)-3-(2-fluoroethyl)phenyl)ethvnyl)-1 -fluorobenzene; In a 250 mL round-bottomed flask was placed 1-(difluoromethoxy)-4-ethynyl-2-(2- fluoroethyl)benzene (5 g, 23.34 mmol) and DMF (28.0 mL) and Et3N was added to give a brown solution. <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (7.02 g, 23.34 mmol) was added. The reaction was degassed by bubbling with N2. Bis(triphenylphosphine)palladium(ll) chloride (0.819 g, 1.167 mmol) was added, copper(l) iodide (0.222 g, 1.167 mmol) was added. The reaction was stirred for 1h. The reaction was partitioned between EtOAc (300 mL) and 1 N HCI (100 mL). The organic was washed with brine (3 x 100 mL). The organic layer was dried over Na2SO4. The crude material was purified by flash chromatography () to provide 2-bromo-4-((4- (difluoromethoxy)-3-(2-fluoroethyl)phenyl)ethynyl)-1-fluorobenzene (7.11 g, 18.36 mmol, 79% yield) as light brown oil.

Reference： [1]Patent: WO2008/115552,2008,A1 .Location in patent: Page/Page column 65

9
[ 811842-30-5 ]
[ 14235-81-5 ]
[ 1083179-84-3 ]

Yield	Reaction Conditions	Operation in experiment
70%	With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; at 20℃;	A solution of 4-ethynylaniline (820 mg, 7 mmol), <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (2.1 g, 7 mmol), copper(I) iodide (8 mg, 0.04 mmol) and bis(triphenylphosphine)palladium(II) dichloride (30 mg, 0.04 mmol) in a 2:1 mixture of tetrahydrofuran and triethylamine (18 mL) was stirred at room temperature under an atmosphere of argon overnight. The reaction mixture was concentrated in vacuo and the residue partitioned between dichloromethane (100 mL) and water (75 mL). The organic phase was separated and the aqueous phase extracted with dichloromethane. The combined organics were concentrated and purified by column chromatography, using 0-30% ethyl acetate in heptane as the eluent.Recrystallization from diethyl ether/heptane gave 1.42 g (70% yield) of the title compound: 1H NMR (DMSO-d6) 7.80 (dd, J=6.8, 2.0 Hz, 1H), 7.52-7.48 (m, 1H), 7.38 (t, J=8.8 Hz, 1H), 7.22-7.18 (m, 2H), 6.58-6.54 (m, 2H), 5.60 (br s, 2H); MS (ES) m/z 290, 292 [M+H]+.

Reference： [1]Patent: US2008/287460,2008,A1 .Location in patent: Page/Page column 13

10
[ 811842-30-5 ]
[ 287944-16-5 ]
[ 1262037-84-2 ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 5802 - 5807

11
[ 811842-30-5 ]
C₁₁H₁₂BrFO₂ [ No CAS ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 5802 - 5807

12
[ 811842-30-5 ]
C₁₂H₁₃BrFNO₃ [ No CAS ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 5802 - 5807

13
[ 811842-30-5 ]
[ 5764-82-9 ]
[ 1228689-75-5 ]

Yield	Reaction Conditions	Operation in experiment
71%	With 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; bis(dibenzylideneacetone)-palladium(0); In tetrahydrofuran; at 65℃; for 4h;Inert atmosphere; Sealed tube;	General procedure: To a 20 mL vial with a stir bar was added aryl halide 1 (2.00 mmol), Pd(dba)2 (28.8 mg, 2.5 mol %), Xantphos (28.9 mg, 2.5 mol %). The vial was sealed with a Teflon-lined cap and THF (6.0 mL) was added. The mixture was vacuumed and backfilled with nitrogen (3×). A solution of ethyl 2-bromozincacetate (2a) in THF (0.40 M, 6.0 mL, 1.2 equiv) filtered through a Target Nylon 0.45 mum filter (1.25-inch OD) was syringed in and the reaction mixture was then heated to 65 C and monitored by HPLC. Upon reaction completion based on HPLC analysis (?95% conversion unless the reaction was stalled), the mixture was cooled to room temperature and quenched with 1 M aq HCl (5.0 mL), followed by addition of brine (5.0 mL). The organic layer was separated and concentrated in vacuum. The residue was purified by silica gel column chromatography using gradient EtOAc in hexanes.

Reference： [1]Tetrahedron,2014,vol. 70,p. 1508 - 1515

14
[ 811842-30-5 ]
C₁₀H₁₂⁽²⁾HF [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 15757 - 15766

15
[ 109-72-8 ]
[ 811842-30-5 ]
C₁₀H₁₂BrF [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 15757 - 15766

16
[ 916325-83-2 ]
[ 811842-30-5 ]
methyl 1-(3-bromo-4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
30%	With copper(l) iodide; 1,10-Phenanthroline; caesium carbonate; In N,N-dimethyl-formamide; at 110℃; for 10h;	To a stirred solution of methyl 1H-pyrazolo[3,4-b]pyridine-3-carboxylate (200.00 mg, 1.13 mmol,1.00 equiv) in N,N-dimethylformamide (10 ml, 121.20 equiv) was added<strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (407.62 mg, 1.35 mmol, 1.20 equiv), copper(I) iodide (21.50 mg, 0.11 mmol, 0.10 equiv), cesium carbonate (735.65 mg, 2.26 mmol, 2.00 equiv) and 1,10-phenanthroline (40.69 mg, 0.23 mmol, 0.20 equiv). The resulting solution was stirred for 10 hours at 110 C, diluted with ethyl acetate, washed with water, extracted with ethyl acetate, driedover sodium sulfate, and concentrated under vacuum. The crude product was purified by a silica gel column with ethyl acetate/petroleum ether (1:4) to give 20 mg (30%) of the title compound aswhite solid. LC-MS (ES, m/z): 350, 352 [M+H].

Reference： [1]Patent: WO2015/25025,2015,A1 .Location in patent: Page/Page column 162

17
[ 811842-30-5 ]
[ 2239-83-0 ]
C₁₂H₁₀BrFN₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With copper(l) iodide; 1,10-Phenanthroline; caesium carbonate; In toluene; at 110℃; for 48h;	To a solution of <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> 16-a (3.3 g, 11.0 mmol) in toluene (5.5 ml) was added (2-methylpyrimidin-5-yl)methanol 4-a (1.5 g, 12.1 mmol), 1,10- phenanthroline (396 mg, 2.2 mmol), copper (I) iodide (209 mg, 1.1 mmol), and cesium carbonate (5.0 g, 15.4 mmol). The reaction was stirred at 110C for 2 days, and then cooled to room temperature, diluted with ethyl acetate, and filtered over celite. A saturated aqueous solution of ammonium chloride was added to the filtrate, the organic layer was separated, and the aqueous phase was extracted twice with ethyl acetate. The combined organic extracts were washed with brine, dried over MgSO4, filtered, and concentrated under reduced pressure. Purification by silica gel chromatography provided Intermediate 16-b as a yellow solid.

Reference： [1]Patent: WO2015/77866,2015,A1 .Location in patent: Page/Page column 45; 46

18
[ 811842-30-5 ]
[ 2239-83-0 ]
C₂₇H₂₅FN₆O₂ [ No CAS ]

Reference： [1]Patent: WO2015/77866,2015,A1

19
[ 850568-00-2 ]
[ 811842-30-5 ]
3‘-bromo-4,4‘-difluoro-[1,1‘-biphenyl]-2-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In N,N-dimethyl-formamide; at 85℃; for 18h;	3 ?-Bromo-4, 4 ?-difluoro-[l, 1 ?-biphenyl]-2-ol: To a solution of (4-fluoro-2- hydroxyphenyl)boronic acid (500 mg, 3.21 mmol, 1 equiv), Pd(Ph3P)4 (371 mg, 0.32 1 mmol, 1 equiv) and <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (965 mg, 3.21 mmol, 1 equiv) in DMF (16 mL) was added 2 M Na2CO3 (4.8 ml, 9.62 mmol, 3 equiv). Thereaction was heated at 85 °C for 18 h. Upon cooling to ambient temperature, the reaction was diluted with EtOAc and washed with water. The EtOAc layer was dried (Na2SO4) and concentrated in vacuo. The crude product was purified by flash column chromatography (0-30percent EtOAc in hexane) to provide the product (0.90 g, 98percent). ?H NMR (400 MHz, CDC13) oe 7.66 (dd, J 6.7, 2.1 Hz, 1H), 7.37 (ddd, J=8.4, 4.6, 2.3 Hz, 1H), 7.26 - 7.14 (m, 2H), 6.77 - 6.68 (m, 2H).

Reference： [1]Patent: WO2015/126376,2015,A1 .Location in patent: Page/Page column 112; 113

20
[ 811842-30-5 ]
(S)-3‘-bromo-4,4‘-difluoro-2-(pent-4-en-2-yloxy)-1,1‘-biphenyl [ No CAS ]

Reference： [1]Patent: WO2015/126376,2015,A1

21
[ 811842-30-5 ]
(S)-2-(4,4‘-difluoro-2‘-(pent-4-en-2-yloxy)-[1,1‘-biphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]

Reference： [1]Patent: WO2015/126376,2015,A1

22
[ 811842-30-5 ]
(S)-methyl 2-(7-(4-(allyloxy)-4-methylpiperidin-1-yl)-2-(4,4‘-difluoro-2‘-((S)pent-4-en-2-yloxy)-[1,1‘-biphenyl]-3-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-2-(tert-butoxy)acetate [ No CAS ]

Reference： [1]Patent: WO2015/126376,2015,A1

23
[ 811842-30-5 ]
(2S)-2-(tert-butoxy)-2-[(22S)-11,18-difluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetraazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta2,4,6⁽³⁴⁾,8,10⁽³³⁾,11,13,15⁽²⁰⁾,16,18-decaen-3-yl]acetic acid [ No CAS ]

Reference： [1]Patent: WO2015/126376,2015,A1

24
[ 811842-30-5 ]
C₃₈H₄₄F₂N₄O₅ [ No CAS ]

Reference： [1]Patent: WO2015/126376,2015,A1

25
[ 811842-30-5 ]
C₃₈H₄₆F₂N₄O₅ [ No CAS ]

Reference： [1]Patent: WO2015/126376,2015,A1

26
[ 811842-30-5 ]
[ 73183-34-3 ]
2-(3-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
6.1 g	With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; In 1,4-dioxane; at 100℃; for 18h;Inert atmosphere;	Preparation 13 2-(3-Bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1 ,3,2-dioxaborolane To a mixture of <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (5.0 g, 16.62 mmo) in dioxane (75 mL) was added bis(pinacolato)diboron (4.2 g, 16.62 mmol) and potassium carbonate (3.3 g, 33.2 mmol). The mixture was degassed and recharged with nitrogen. Bis(triphenylphosphine)palladium(ll)dichloride (0.60 g, 0.83 mmol) was added and the mixture heated to 100C for 18 hours under a nitrogen atmosphere. The mixture was diluted with ethyl acetate (300 mL) and washed with saturated ammonium chloride solution, water and brine (200 mL each). The organic layer was evaporated to give the title compound as dark red oil (6.1 g) which was used without further purification. 1 H NMR (400 MHz, CDCI3): delta ppm 1 .33 (s, 12H), 7.10 (t, 1 H), 7.72-7.65 (m, 1 H), 8.00 (dd, 1 H) ppm.

Reference： [1]Patent: WO2015/189744,2015,A1 .Location in patent: Page/Page column 63

27
[ 811842-30-5 ]
[ 1614246-28-4 ]

Reference： [1]Patent: WO2015/189744,2015,A1

28
[ 811842-30-5 ]
5-[5-(7-ethyl-7H-imidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-2-methyl-2,3-dihydro-1H-isoindol-1-one [ No CAS ]

Reference： [1]Patent: WO2015/189744,2015,A1

29
[ 811842-30-5 ]
5'-(7-ethyl-7H-imidazo[4,5-c]pyridazin-4-yl)-2'-fluorobiphenyl-4-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/189744,2015,A1

30
[ 811842-30-5 ]
5'-(7-ethyl-7H-imidazo[4,5-c]pyridazin-4-yl)-2'-fluorobiphenyl-3-carboxamide trifluoroacetate [ No CAS ]

Reference： [1]Patent: WO2015/189744,2015,A1

31
[ 811842-30-5 ]
[ 177-11-7 ]
8-(3-bromo-4-fluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.4 g	With copper(l) iodide; potassium carbonate; L-proline; In 1-methyl-pyrrolidin-2-one; at 120℃;Inert atmosphere;	To a flask containing 2-bromo-1-fluoro-4-iodo-benzene (4.0 g, 13.3 mmol) and 1,4-dioxa-8-azaspiro[4.5]decane (2.09 g, 14.6 mmol) in N-methyl-2-pyffolidone (50 mL) was addedK2C03(3.67 g, 26.6 mmol), CuT (128 mg, 0.67 mmol) and L-proline (77 mg, 0.67 mmol) under N2. After being heated with stuffing at 120 C overnight, the resulting mixture was cooled to rt, diluted with H20 (50 mL) and extracted with EA (50 mL) for three times. The combined organic layer was washed with brine (50 mL), dried over anhydrous Na2SO4 and concentrated in vacuo.The residue was purified by flash chromatography to give 8-(3-bromo-4-fluoro-phenyl)-1,4- dioxa-8-azaspiro[4.5]decane (1.4 g).

Reference： [1]Patent: WO2016/107832,2016,A1 .Location in patent: Page/Page column 95

32
[ 811842-30-5 ]
1-(3-bromo-4-fluorophenyl)piperidin-4-one [ No CAS ]

Reference： [1]Patent: WO2016/107832,2016,A1

33
[ 811842-30-5 ]
6-(3-bromo-4-fluorophenyl)-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]

Reference： [1]Patent: WO2016/107832,2016,A1

34
[ 811842-30-5 ]
[ 4042-43-7 ]
(R)-3-(3-bromo-4-fluorophenyl)-4-methyloxazolidin-2-one [ No CAS ]

Reference： [1]Organic Letters,2017,vol. 19,p. 3021 - 3024

35
[ 811842-30-5 ]
C₂₂H₁₅NO [ No CAS ]
C₂₈H₁₇BrFNO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In toluene; at 110℃; for 15h;	To a dry 2 L three-necked flask was added 24.3 g (80.9 mmol)<strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> and 27.5 g(89 mmol) of intermediate-45, followed by addition of dry and degassed 500 ml of toluene as solvent. 23.3 g (242.7 mmol)Sodium tert-butoxide, 0.36 g of catalyst palladium acetate (2% mol) and 2.0 g of ligand 1,1'-binaphthyl-2,2'-dibenzophenylphosphine (BINAP, 4%Mol). The temperature was raised to 110 C and reacted for 15 hours. Until the end of the reaction, cooling to room temperature, add activated carbon adsorption, filter, remove the solvent,Recrystallization from toluene and ethanol gave 34.7 g of intermediate-46 in 89% yield

Reference： [1]Patent: CN106866498,2017,A .Location in patent: Paragraph 0301; 0302; 0303; 0304

36
[ 141-30-0 ]
[ 811842-30-5 ]
4-(3-bromo-4-fluorophenyl)-3,6-dichloropyridazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38%		A solution of commercially-prepared 2,2,6,6-bis(tetramethylpiperidine)zinc lithium chloride complex (0.35 M, 41 mL, 14.3 mmol) was treated with a solution of 3,6- dichloropyridazine (2 g, 13 mmol) in THF (24 mL) slowly, and the mixture was stirred at room temperature for 30 minutes. A solution of Pd(dba)2 (225 mg, 0.39 mmol), P(2-furyl)3 (181 mg, 0.78 mmol), and <strong>[811842-30-5]3-bromo-4-fluoroiodobenzene</strong> (5.1 g, 16.9 mmol) in THF (24 mL) was added, and the resulting mixture was stirred at room temperature for 3 hours. The reaction mixture was quenched with saturated ammonium chloride, diluted with water, and extracted with EtOAc (2X). The combined organics were dried over magnesium sulfate, filtered and concentrated under reduced pressure to afford8.9 g of a light-brown solid. The crude was slurried in methanol (10 mL) for 1 hour,then filtered to provide the title compound as a beige solid (1.61 g, 38%).LCMS: AP (M+H) 321.0/323.0(100% ELSD) R = 0.94 mm (1.5 mm run-time)1H NMR (500 MHz, CD3OD) oe 7.90-7.97 (m, 2 H) 7.63 (ddd, J=8.54, 4.51, 2.32 Hz, 1H) 7.41 (t, J=8.54 Hz, 1 H) ppm

Reference： [1]Patent: WO2017/98367,2017,A1 .Location in patent: Page/Page column 38

37
[ 811842-30-5 ]
4-(4’-ethanesulfonyl-6-fluoro-2’-methoxybiphenyl-3-yl)-1-ethyl-1H-pyrazolo[3,4-c]pyridazine [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

38
[ 811842-30-5 ]
4-(4’-ethanesulfonyl-6-fluorobiphenyl-3-yl)-1-ethyl-1H-pyrazolo[3,4-c]pyridazine [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

39
[ 811842-30-5 ]
5-[5-(1-ethyl-1H-pyrazolo[3,4-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-2-methyl-2,3-dihydroisoindol-1-one [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

40
[ 811842-30-5 ]
[5-(3-bromo-4-fluorophenyl)-3,6-dichloropyridazin-4-yl]methanol [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

41
[ 811842-30-5 ]
5-(3-bromo-4-fluorophenyl)-3,6-dichloropyridazin-4-carbaldehyde [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

42
[ 811842-30-5 ]
4-(3-bromo-4-fluorophenyl)-5-chloro-1-ethyl-1H-pyrazolo[3,4-c]pyridazine [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

43
[ 811842-30-5 ]
5-chloro-4-(4’-ethanesulfonyl-6-fluoro-2’-methoxybiphenyl-3-yl)-1-ethyl-1H-pyrazolo[3,4-c]pyridazine [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

44
[ 811842-30-5 ]
5-chloro-4-(4’-ethanesulfonyl-6-fluorobiphenyl-3-yl)-1-ethyl-1H-pyrazolo[3,4-c]pyridazine [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

45
[ 811842-30-5 ]
5-[5-(5-chloro-1-ethyl-1H-pyrazolo[3,4-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-2-methyl-2,3-dihydroisoindol-1-one [ No CAS ]

Reference： [1]Patent: WO2017/98367,2017,A1

46
[ 811842-30-5 ]
[ 2338-56-9 ]
2-(2-bromo-4-iodophenoxy)-5-fluoro-1,3-dimethylbenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With caesium carbonate; In dimethyl sulfoxide; at 110℃;	A mixture of <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (3.01 g, 10 mmol), Example 35a (1.472 g, 10.50 mmol), and cesium carbonate (3.42 g, 10.50 mmol) in dimethylsulfoxide (20 mL) was heated at 110 C overnight. After cooling to ambient temperature, the reaction mixture was partitioned between water and ethyl acetate. The aqueous layer was extractedwith additional ethyl acetate twice. The combined organic layers were washed with brine, dried over anhydrous magnesium sulfate, filtered, and concentrated. The residue was purified by column chromatography on silica gel eluting with heptanes to give the title compound (3.21 g, 76% yield) as a white solid.

Reference： [1]Patent: WO2017/177955,2017,A1 .Location in patent: Paragraph 00533; 00547

47
[ 811842-30-5 ]
2-methoxyethyl (5-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-1H-benzoimidazol-2-yl)carbamate [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

48
[ 811842-30-5 ]
propyl (5-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-1H-benzoimidazol-2-yl)carbamate [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

49
[ 811842-30-5 ]
1-ethyl-3-(5-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-1H-benzimidazol-2-yl)urea [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

50
[ 811842-30-5 ]
1-(5-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-1H-benzoimidazol-2-yl)-3-propylurea [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

51
[ 811842-30-5 ]
N-(5-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-1H-benzimidazol-2-yl)methanesulfonamide [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

52
[ 811842-30-5 ]
N-(5-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-1H-benzimidazol-2-yl)butyramide [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

53
[ 811842-30-5 ]
(Z)-3-(3-bromo-4-fluorobenzylidene)isobenzofuran-1(3H)-one [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1

54
[ 811842-30-5 ]
[ 1062292-60-7 ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1

55
[ 811842-30-5 ]
(Z)-3-(3-bromo-4-fluorobenzylidene)-2-(quinolin-8-yl)isoindolin-1-one [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1

56
[ 811842-30-5 ]
4-(4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)phthalazin-1(2H)-one [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1

57
[ 811842-30-5 ]
4-((4'-amino-6-fluoro-3'-nitro-[1,1'-biphenyl]-3-yl)methyl)phthalazin-1(2H)-one [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

58
[ 811842-30-5 ]
methyl (5-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-1H-benzimidazol-2-yl)carbamate [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

59
[ 811842-30-5 ]
4-((3',4'-diamino-6-fluoro-[1,1'-biphenyl]-3-yl)methyl)phthalazin-1(2H)-one [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

60
[ 811842-30-5 ]
4-(3-(2-amino-1H-benzoimidazol-6-yl)-4-fluorobenzyl)phthalazin-1(2H)-one [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

61
[ 811842-30-5 ]
[ 918487-39-5 ]

Reference： [1]Patent: WO2017/223516,2017,A1

62
[ 811842-30-5 ]
ethyl (5-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]phenyl}-1H-benzimidazol-2-yl)carbamate [ No CAS ]

Reference： [1]Patent: WO2017/223516,2017,A1
[2]Patent: WO2017/223516,2017,A1
[3]Patent: WO2017/223516,2017,A1
[4]Patent: WO2017/223516,2017,A1

63
[ 1072-85-1 ]
[ 811842-30-5 ]

Reference： [1]Patent: JP2018/90561,2018,A

64
[ 701-45-1 ]
[ 811842-30-5 ]

Reference： [1]Patent: JP2018/90561,2018,A

65
[ 811842-30-5 ]
[ 100124-06-9 ]
2-fluoro-5-(dibenzofuran-4-yl)phenylboronic acid [ No CAS ]

Reference： [1]Patent: JP2018/90561,2018,A

66
[ 811842-30-5 ]
[ 100124-06-9 ]
4-(3-bromo-4-fluorophenyl)dibenzofuran [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90.3%		Into a 1 L four-necked round bottom flask equipped with a stirrer, an Erlin condenser, a nitrogen inlet tube, and a thermometer, 22.3 g (105.2 mmol) of 4-dibenzofuran boronic acid of Synthesis Example 8,34.7 g (115.6 mmol) of 3-bromo-4-iodo-1-fluorobenzene of Synthesis Example 23, 350 mL of toluene, 175 mL of ethanol, 29.0 g (209.8 mmol) of potassium carbonate and 105 mL of water were charged, , And the mixture was stirred at room temperature for 30 minutes. Subsequently, 0.12 g (0.54 mmol) of palladium acetate and 0.32 g (1.07 mmol) of tri (o-tolyl) phosphine were added and heated, followed by stirring at a reflux temperature for 2 hours. The resulting reaction solution was cooled to room temperature, the aqueous layer was separated, and extracted twice with 150 mL of ethyl acetate. The organic layers were combined, washed with 150 mL of saturated brine, dried over magnesium sulfate, magnesium sulfate was removed by suction filtration, and the solvent was distilled off under reduced pressure. Subsequently, the obtained oily matter was separated by silica gel column chromatography with a mixed solvent of n-heptane and toluene to obtain 32.4 g (yield: 90.3%) of the desired bromide.

Reference： [1]Patent: JP2018/90561,2018,A .Location in patent: Paragraph 0091

67
[ 811842-30-5 ]
[ 108847-20-7 ]
4-(3-bromo-4-fluorophenyl)dibenzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%		Into a 1 L four-necked round bottom flask equipped with a stirrer, an Erlin condenser, a nitrogen inlet tube, and a thermometer, 23.2 g (101.8 mmol) of 4-dibenzothiopheneboronic acid of Synthesis Example 9,33.6 g (111.9 mmol) of 3-bromo-4-iodo-1-fluorobenzene of Synthesis Example 23, 340 mL of toluene, 170 mL of ethanol,28.0 g (202.6 mmol) of potassium carbonate and 90 mL of water were placed, and the mixture was stirred at room temperature for 30 minutes under a nitrogen stream.Subsequently, 0.11 g (0.50 mmol) of palladium acetate and 0.30 g (0.98 mmol) of tri (o-tolyl) phosphine were added and heated, followed by stirring at a reflux temperature for 2 hours. The resulting reaction solution was cooled to room temperature, the aqueous layer was separated, and extracted with 150 mL of ethyl acetate. Then, the organic layers were combined, washed with 150 mL of saturated brine, dried with magnesium sulfate, magnesium sulfate was removed by suction filtration, and the solvent was distilled off under reduced pressure. Subsequently, the resulting oil was purified by recrystallization using a mixed solvent of n-heptane and toluene to obtain 18.4 g (yield 53.0%) of the objective compound.

Reference： [1]Patent: JP2018/90561,2018,A .Location in patent: Paragraph 0092

68
[ 811842-30-5 ]
[ 108847-20-7 ]
2-fluoro-5-(dibenzothiophen-4-yl)phenylboronic acid [ No CAS ]

Reference： [1]Patent: JP2018/90561,2018,A

69
[ 811842-30-5 ]
tert-butyl 2-(quinolin-8-ylcarbamoyl)azepane-1-carboxylate [ No CAS ]
tert-butyl 3-(3-bromo-4-fluorophenyl)-2-(quinolin-8-ylcarbamoyl)azepane-1-carboxylate [ No CAS ]
tert-butyl 3-(3-bromo-4-fluorophenyl)-2-(quinolin-8-ylcarbamoyl)azepane-1-carboxylate [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 4342 - 4349

70
[ 811842-30-5 ]
N-(5-chloro-2-methyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine [ No CAS ]
7-(3-bromo-4-fluorophenyl)-N-(5-chloro-2-methyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
223 mg	With copper(l) iodide; potassium carbonate; rac-Pro-OH; In dimethyl sulfoxide; at 90℃; for 16h;	Add QD105 (200 g, 0.78 mmol), <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (464 mg, 1.54 mmol), potassium carbonate(323 mg, 2.34 mmol) and proline(18 mg, 0.16 mmol) to the eggplant type In the flask, dimethyl sulfoxide was added, and the reaction solution was deoxidized. Copper iodide (16 mg, 0.08 mmol) was added and the reaction solution was deoxygenated. Heat to 90 C and stir for 16 hours. After the reaction was completed, it was cooled to room temperature, water and ethyl acetate were added, and the mixture was filtered over celite. The target compound was obtained 223 mg.

Reference： [1]Patent: CN109810110,2019,A .Location in patent: Paragraph 0266-0269

71
[ 811842-30-5 ]
N-(5-chloro-2-methyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine [ No CAS ]
7-(3-bromo-4-methylphenyl)-N-(5-chloro-2-methyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
256 mg	With copper(l) iodide; potassium carbonate; rac-Pro-OH; In dimethyl sulfoxide; at 90℃; for 16h;	Add QD105 (200g, 0.78mmol), 2-bromo-4-iodo-1-methylbenzene (457mg, 1.54mmol), potassium carbonate(323mg, 2.34mmol) and valine (18mg, 0.16mmol) to the eggplant In the flask, dimethyl sulfoxide was added, andthe reaction solution was deoxidized. Copper iodide (16 mg, 0.08 mmol) was added and the reaction solution was deoxygenated. Heat to 90C and stir for 16 hours. After the reaction was completed, it was cooled to room temperature, water and ethyl acetate were added, and the mixture was filtered over celite. The target compound was obtained in 256 mg.

Reference： [1]Patent: CN109810110,2019,A .Location in patent: Paragraph 0270-0273

72
[ 811842-30-5 ]
[ 93366-88-2 ]
7-(3-bromo-4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
102 mg	With copper(l) iodide; potassium carbonate; rac-Pro-OH; In dimethyl sulfoxide; at 90℃; for 16h;	<strong>[93366-88-2]7H-pyrrolo[2,3-d]pyrimidin-2-amine</strong> (134 mg, 1.00 mmol), 2-bromo-1-fluoro-4-iodobenzene (600 mg, 2.00mmol), potassium carbonate (415 mg, 3.00 mmol) and proline(23 mg, 0.2 mmol) was added to the eggplantflask, dimethyl sulfoxide was added, and the reaction solution was deoxidized. Copper iodide (19 mg, 0.1 mmol)was added and the reaction solution was deoxygenated. Heat to 90C and stir for 16 hours. After the reaction was completed, it was cooled to room temperature, water and ethyl acetate were added, and the mixture was filtered over celite. The target compound was obtained in an amount of 102 mg.

Reference： [1]Patent: CN109810110,2019,A .Location in patent: Paragraph 0194-0197

73
[ 811842-30-5 ]
[ 452-06-2 ]
9-(3-bromo-4-fluorophenyl)-9H-purin-2-amine [ No CAS ]
7-(3-bromo-4-fluorophenyl)-7H-purin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40 mg; 40 mg	With copper(l) iodide; potassium carbonate; rac-Pro-OH; In dimethyl sulfoxide; at 90℃; for 16h;	Add 9H-purin-2-amine (135 mg, 1 mmol), <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (600 mg, 2 mmol), potassium carbonate (415 mg, 3 mmol) and proline(23 mg, 0.2 mmol) to the eggplant type flask, dimethyl sulfoxide was added, and the reaction solution was deoxidized. Copper iodide (19 mg, 0.1 mmol) was added and the reaction solution was deoxygenated. Heat to 90 C and stir for 16 hours. After the reaction was completed, it was cooled to room temperature, water and ethyl acetate were added, and the mixture was filtered over Celite.The target compound (QC87-1) 40 mg was obtained, ESI-MS calc. C11H779BrFN5[M+H]+= 307.99; experimentally measured: 307.39;the target compound (QC87-2) 40 mg was obtained.

Reference： [1]Patent: CN109810110,2019,A .Location in patent: Paragraph 0198-0201

74
[ 811842-30-5 ]
[ 1062613-75-5 ]
2-bromo-4-((4-(difluoromethoxy)-3-methylphenyl)ethynyl)-1-fluorobenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93.3%	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 60℃;	A solution of diisopropylethyamine (5 mL) and DMF (7 mL) was sparged with argon for about 15 minutes.1-(difluoromethoxy)-4-ethynyl-2-methylbenzene (1) (550 mg, 3.02 mmol) and <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (1.36 g, 4.53 mmol) were added to the reaction mixture and argon gas was bubbled for another 5 minutes. Copper(I)iodide (57.5 mg, 0.302 mmol) and PdCl2(PPh3)2 (106 mg, 151 mumol) were added to the reaction mixture and it was stirred at 60 C overnight. The mixture was diluted with ether and washed with water. The mixture was filtered over Celite and the organic layer was separated. The aqueous layer was back extracted with ether. The combined organic layers were washed with saturated ammonium chloride solution, dried using sodium sulfate, filtered and the solvent was evaporated under reduced pressure. The crude mixture was partitioned with hexane and water. Some undesired solids were removed by filtration. The organic layer was separated and dried using sodium sulfate. The filtrate was evaporated under reduced pressure. The crude mixture was purified by flash chromatography using hexanes as the eluent 2-bromo-4-((4-(difluoromethoxy)-3-methylphenyl)ethynyl)-1-fluorobenzene (2) (1.0 g, 93.3% yield).1H NMR (400MHz, DCM-d2) d = 7.79 (dd, J=2.0, 6.6 Hz, 1H), 7.50 (ddd, J=2.1, 4.7, 8.5 Hz, 1H), 7.46 (d, J=1.0 Hz, 1H), 7.40 (dd, J=2.0, 8.3 Hz, 1H), 7.17 (t, J=8.6 Hz, 1H), 7.10 (d, J=8.6 Hz, 1H), 6.82 - 6.41 (m, 1H), 2.33 (s, 3H).

Reference： [1]Patent: WO2019/169183,2019,A1 .Location in patent: Page/Page column 35; 36

75
[ 811842-30-5 ]
[ 1062613-75-5 ]
1-(3-bromo-4-fluorophenyl)-2-(4-(difluoromethoxy)-3-methylphenyl)ethane-1,2-dione [ No CAS ]

Reference： [1]Patent: WO2019/169183,2019,A1

76
[ 811842-30-5 ]
4-(triethylgermyl)phenyl trifluoromethanesulfonate [ No CAS ]
3'-bromo-4'-fluoro-[1,1'-biphenyl]-4-yl trifluoromethanesulfonate [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 17788 - 17795
Angew. Chem.,2019,vol. 131,p. 17952 - 17959,8

77
[ 811842-30-5 ]
[ 1679-07-8 ]
(3-bromo-4-fluorophenyl)(cyclopentyl)sulfane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With copper(I) oxide; potassium hydroxide; In 1,4-dioxane; at 110℃;Inert atmosphere;	Mix <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (18.0 g, 0.06 mol), Cu2O (36.0 mg, 0.25 mmol), and KOH (5.6 g, 0.10 mol) in 1,4-dioxane (20 ml) ), Under the protection of nitrogen, cyclopentathiol (5.1 g, 0.05 mol) was added to the system through a syringe, and the temperature was raised to 110 C. for overnight reaction. After the reaction solution was cooled to room temperature, ethyl acetate (30 ml) was added, and the filter cake was washed with ethyl acetate (20 ml). The filtrates were combined and concentrated to dryness under reduced pressure. The residue was separated by column chromatography to obtain the title compound (12.0 g, yield 72%).[1283]1H NMR (400MHz, CDCl 3) delta 7.62-7.49 (m, 1H), 7.34-7.20 (m, 1H), 7.09-6.95 (m, 1H), 3.52 (td, J = 7.2, 3.6Hz, 1H) , 2.08--1.92 (m, 2H), 1.85--1.56 (m, 6H).

Reference： [1]Patent: WO2018/130174,2018,A1 .Location in patent: Page/Page column 113-114

78
[ 811842-30-5 ]
[ 106-45-6 ]
(3-bromo-4-fluorophenyl)(p-tolyl)sulfane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With copper(I) oxide; potassium hydroxide; In 1,4-dioxane;Reflux; Inert atmosphere;	Under argon atmosphere, 4-methylthiophenol (651 mg, 5.25 mmol), <strong>[811842-30-5]2-bromo-1-fluoro-4-iodobenzene</strong> (1.5 g, 5 mmol), cuprous oxide (36 mg, 0.25 mmol), hydrogen Potassium oxide (560 mg, 10 mmol) and 30 ml of 1,4-dioxane were added to the round bottom flask, and the reaction was heated to reflux and stirred overnight. The reaction was diluted with water, the participating copper catalyst was filtered off with celite, and the filtrate was extracted three times with ethyl acetate. The organic phases were combined, washed with water, saturated brine, and dried over anhydrous sodium sulfate. The drying agent was filtered off, and the filtrate was spin-dried. The residue was subjected to silica gel column chromatography (petroleum ether: ethyl acetate = 2: 1) to obtain (3-bromo-4-fluorophenyl) (p-benzyl) sulfane (1.1 g, 74%).

Reference： [1]Patent: WO2018/130174,2018,A1 .Location in patent: Page/Page column 152

79
[ 811842-30-5 ]
[ 98-80-6 ]
[ 306935-88-6 ]

Yield	Reaction Conditions	Operation in experiment
97%	With palladium diacetate; sodium carbonate; triphenylphosphine; In ethanol; water; toluene; at 50 - 80℃; for 42.5h;Inert atmosphere; Schlenk technique;	A Schlenk flask was charged with 2-bromo-1-fluoro-4-iodobenzene (3.0 g, 10 mmol), phenyl boronic acid (1.3 g, 11 mmol), and sodium carbonate (2.1 g, 20 mmol) under argon. Toluene (9 ml), water (6 ml), ethnaol (3 ml), Pd(OAc)2 (23 mg, 0.1 mmol), and PPh3 (79 mg, 0.3 mmol) were added. It was heated to 50 C for 1.5 h, to 60 C for 18 h, and to 80 C for 23 h. It was subjected to extractive work-up with water/dichloromethane. The residue was passed through silica with n-hexane. Yield: 2.44 g (97 %).

Reference： [1]Patent: WO2021/58406,2021,A1 .Location in patent: Page/Page column 95-96

80
[ 811842-30-5 ]
[ 1698293-93-4 ]
[ 2770985-11-8 ]

Yield	Reaction Conditions	Operation in experiment
74%	With palladium diacetate; Cs₂CO₃; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 100℃; for 16h; Inert atmosphere;	4.A; 14.A Step A (Step A): 2-bromo-1-fluoro-4-iodobenzene (10.0 g, 33.23 mmol), 2-isopropyl-4-methyl-3-aminopyridine (4.99 g, 33.23 mmol) ), palladium acetate (0.746g, 3.32mmol), BIANP (1,1'-binaphthyl-2,2'-bisdiphenylphosphine, 2.07g, 3.32mmol) and cesium carbonate (16.24g, 49.85mmol) were put together Into a 500 mL single-necked bottle, anhydrous toluene (200 mL) was added, and the mixture was replaced with nitrogen for 3 times, and then heated at 100 degrees to react for 16 hours.After cooling and filtering, the filter cake was washed with ethyl acetate.The filtrate was concentrated, and the obtained residue was purified by silica gel column chromatography (eluent: petroleum ether/ethyl acetate=3/1) to obtain N-(3-bromo-4-fluorophenyl)-2-isopropyl-4 -Methyl-3-aminopyridine (7.9 g, brown oil, 74% yield).

Reference： [1]Current Patent Assignee: HANGZHOU POLYMED BIOPHARMACEUTICALS - WO2022/111513, 2022, A1 Location in patent: Page/Page column 54-55; 73-74

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Precautionary Statements-General
Code	Phrase
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Prevention
Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
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P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
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P378
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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Physical hazards
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H200	Unstable explosive
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H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H333	May be harmful if inhaled
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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