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[ CAS No. 149507-26-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 149507-26-6

Chemical Structure| 149507-26-6

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Quality Control of [ 149507-26-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 149507-26-6 ]

Product Details of [ 149507-26-6 ]

CAS No. :	149507-26-6	MDL No. :	MFCD00807404
Formula :	C₇H₈BFO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IILGLPAJXQMKGQ-UHFFFAOYSA-N
M.W :	169.95	Pubchem ID :	2782194
Synonyms :

Calculated chemistry of [ 149507-26-6 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.72
TPSA :	49.69 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.4 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	5.03 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.48 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Safety of [ 149507-26-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 149507-26-6 ]

* 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 [ 149507-26-6 ]
Downstream synthetic route of [ 149507-26-6 ]

[ 149507-26-6 ] Synthesis Path-Upstream 1~3

1
[ 55305-43-6 ]
[ 149507-26-6 ]
[ 331-62-4 ]

Reference： [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 2, p. 519 - 522

2
[ 2357-52-0 ]
[ 149507-26-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 10, p. 2553 - 2570
[2] Bioorganic and medicinal chemistry, 2003, vol. 11, # 16, p. 3457 - 3474
[3] Patent: US5739166, 1998, A,

3
[ 5419-55-6 ]
[ 2357-52-0 ]
[ 149507-26-6 ]

Yield	Reaction Conditions	Operation in experiment
85.2%	With n-butyllithium In hexane	3-Fluoro-4-methoxyphenylboronic Acid The title compound was prepared by reacting 4-bromo-2-fluoroanisole (10 g, 0.049 mol) with n-butyl lithium (23.4 mL of 2.5 M solution in hexane, 0.059 mol) followed by triisopropyl borate (45.2 mL, 36.9 g, 0.196 mol) according to method F to yield 7.1 g (85.2percent) of a white solid-MS (ESI) m/z 169 (M-H)^-: ¹H NMR (DMSO-d₆): δ 3.84 (3H, s), 7.10-7.16 (1H, m), 7.51-7.60 (2H, m).

Reference： [1] Patent: US2003/181519, 2003, A1,

[ 149507-26-6 ] Synthesis Path-Downstream 1~35

1
[ 3217-15-0 ]
[ 149507-26-6 ]
[ 634192-55-5 ]

Reference： [1]Bioorganic and medicinal chemistry,2003,vol. 11,p. 3457 - 3474

2
[ 67832-11-5 ]
[ 149507-26-6 ]
[ 716344-34-2 ]

Yield	Reaction Conditions	Operation in experiment
79%	With sodium carbonate In 1,2-dimethoxyethane; water for 3.5h; Heating;
	Stage #1: 4-bromo-2-methylbenzonitrile; 3-fluoro-4-methoxy-phenylboronic acid With potassium carbonate In water at 20℃; for 0.25h; Stage #2: With palladium dichloride In water	4.3. General procedure for the preparation of compounds 3a-r General procedure: A reaction mixture of 2a-e (5.0 mmol, 1.0 equiv.), differentsubstituted 4-bromobenzonitrile (6.0 mmol, 1.2 equiv.) and potassiumcarbonate (12.5 mmol, 2.5 equiv.) in PEG400/H20 (10 mL/10 mL) was stirred at room temperature for 15 min, and PdCl2(0.05 mmol, 0.01 equiv.) was subsequently added. Stirring wascontinued for an additional 15 h until complete consumption ofstarting material as judged by TLC. Then the reaction mixture waspoured into water (80 mL) and extracted with ethyl acetate(30 mL*3). The organic layers were washed with brine, dried overanhydrous Na2SO4, filtered and condensed under reduced pressure.The residuewas then purified via column chromatography on silicagel, eluting with EtOAc/petroleum ether to 3a-r as white solid.
	With potassium carbonate; palladium dichloride In water at 20℃; for 15h;

Reference： [1]Yang, Cuijian; Edsall Jr., Richard; Harris, Heather A.; Zhang, Xiaochun; Manas, Eric S.; Mewshaw, Richard E. [Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 10, p. 2553 - 2570]
[2]Sang, Yali; Han; Pannecouque, Christophe; De Clercq, Erik; Zhuang, Chunlin; Chen [European Journal of Medicinal Chemistry, 2019, vol. 182]
[3]Sang, Yali; Han, Sheng; Pannecouque, Christophe; De Clercq, Erik; Zhuang, Chunlin; Chen, Fener [Journal of Medicinal Chemistry, 2019, vol. 62, # 24, p. 11430 - 11436]

3
[ 1122-91-4 ]
[ 149507-26-6 ]
[ 716344-20-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In ethanol; water; toluene at 100℃; Inert atmosphere;
88%	With sodium carbonate In 1,2-dimethoxyethane; water for 3.5h; Heating;

Reference： [1]Walter, Isabell; Adam, Sebastian; Gentilini, Maria Virginia; Kany, Andreas M.; Brengel, Christian; Thomann, Andreas; Sparwasser, Tim; Köhnke, Jesko; Hartmann, Rolf W. [ChemMedChem, 2021, vol. 16, # 18, p. 2786 - 2801]
[2]Yang, Cuijian; Edsall Jr., Richard; Harris, Heather A.; Zhang, Xiaochun; Manas, Eric S.; Mewshaw, Richard E. [Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 10, p. 2553 - 2570]

4
[ 82995-06-0 ]
[ 149507-26-6 ]
[ 550998-33-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In 1,2-dimethoxyethane at 85℃;
0.67 g (85%)		8-Fluoro-6-(3-fluoro-4-methoxyphenyl)-2-naphthol 8-Fluoro-6-(3-fluoro-4-methoxyphenyl)-2-naphthol The title compound was prepared by reacting 6-bromo-8-fluoro-2-naphthol (0.66 g, 2.74 mmol) with 3-fluoro-4-methoxyphenyl boronic acid (0.56 g, 3.3 mmol) according to method A to yield 0.67 g (85%) of a white solid: mp 138-140° C.; 1H NMR (DMSO-d6): δ 3.90 (3H, s), 7.17-7.30 (3H, m), 7.60-7.65 (2H, m), 7.71 (1H, dd, J=2.19 Hz), J=13.14 Hz), 7.90 (1H, d, J=8.37 Hz), 7.99 (1H, bs), 10.15 (1H, bs); MS (ESI) m/z285 (M-H)-. Anal. for C17H12F2O2: Calc'd: C: 71.32H: 4.23 Found: C: 71.09H: 4.15

Reference： [1]Mewshaw, Richard E.; Edsall Jr., Richard J.; Yang, Cuijian; Manas, Eric S.; Xu, Zhang B.; Henderson, Ruth A.; Keith Jr., James C.; Harris, Heather A. [Journal of Medicinal Chemistry, 2005, vol. 48, # 12, p. 3953 - 3979]
[2]Current Patent Assignee: PFIZER INC - US2003/181519, 2003, A1

5
[ 50672-84-9 ]
[ 149507-26-6 ]
[ 799765-96-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; for 12h;Heating / reflux;	A mixture of <strong>[50672-84-9]4-bromonaphthalene-1-carbaldehyde</strong> (550 mg, 2.34 MMOL), NA2CO3 (2.34 ML 2 N aqueous, 4.68 MMOL), Pd (PPh3) 4 (0. 135 g, 0. 12 mmol), 3-fluoro-4- methoxyboronic acid (480 mg, 2.83 mmol), and ethylene glycol dimethyl ether (25 ml) was heated to reflux for 12 h. The reaction was cooled, diluted with EtOAc and the layers separated. The organic layer was dried over anhydrous NA2S04, passed through a silica plug and concentrated to 810 mg crude product which was taken to the next step without further purification. An analytical sample was prepared by reverse phase HPLC (water-CH3CN-0. 1% TFA): mp 137-138 C ; 1H NMR (300 MHz, DMSO-D6) : 8 3.95 (3H, s), 7.30-7. 47 (3H, m), 7.63-7. 71 (3H, m), 7.95 (1H, d, J = 8.3 Hz), 8. 24 (1H, d, J = 7.4 Hz), 9.28 (1H, d, J = 8. 4 Hz), 10.44 (1H, s). Anal. for C18HL3FO2 Calc'd : C, 77.13 ; H, 4.67 Found : C, 76.23 ; H, 4.74

Reference： [1]Patent: WO2004/103941,2004,A2 .Location in patent: Page 18

6
[ 1445-39-2 ]
[ 149507-26-6 ]
[ 890021-33-7 ]

Yield	Reaction Conditions	Operation in experiment
		Example 38; 5-(4-(6,7-Dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-N- phenylpyrimidin-2-amine; Step 1: Preparation of 5- (3-fluoro-4-methoxgammaphengammal) pyrimidin-2- amine; In a 500 mL round bottom flask under N2, 3-fluoro-4- methoxyphenylboronic acid (5.0 g, 29.4 mmol) and 5-iodopyrimidin- 2-amine (5.5 g, 24.9 mmol) were mixed. Toluene (100 mL) , EtOH (40 mL) and H2O (20 mL) were added, followed by the addition of Na2CO3 (3.0 g, 24.2 mmol). A stream of N2 was bubbled through the mixture for 5 min before the catalyst Pd(PPh)4 (0.30 g, 0.26 mmol) was added. The mixture was heated at 80 C under N2 for 20 h whereby it was cooled to RT. A solution of NaOH (5 N, 10 mL) was added to the mixture and stirring was continued for 10 min. The mixture was filtered and the solid was washed with H2O (3 x 10 mL) , followed by a mixture of hexanes - EtOAc (1:1, 30 mL) . The solid was dried in the air to give the title compound. MS (ESI pos. ion) m/z: 220. CaIc'd for C11H10FN3O: 219.08.

Reference： [1]Patent: WO2006/60318,2006,A2 .Location in patent: Page/Page column 122

7
[ 42087-80-9 ]
[ 149507-26-6 ]
[ 887244-24-8 ]

Yield	Reaction Conditions	Operation in experiment
79%	With cesium fluoride In water; acetonitrile at 150℃; for 0.0833333h; Irradiation;	235.1 In each of two microwave reaction vials, a mixture of methyl 4-chloro-2- nitrobenzoate (1.00 g, 4.64 mmol), 3-fluoro-4-methoxyphenylboronic acid (0.87 g, 5.10 mmol), trans-dichlorobis(tricyclohexylphosphine)palladium(ll) (0.171 g, 0.23 mmol), cesium fluoride (2.11 g, 13.9 mmol), 2 ml_ of water and 12 mL of acetonitrile was heated in a microwave reactor at 150°C for 5 minutes. The cooled reaction mixtures were combined, diluted with ethyl acetate, filtered through Celite, washed with water and dried over sodium sulfate. Chromatography on silica gel with hexane/ethyl acetate gave 2.24 g (79% yield) of desired product as an off-white solid.

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2006/52722, 2006, A1 Location in patent: Page/Page column 177-178

8
[ 948581-72-4 ]
[ 149507-26-6 ]
[ 1181566-88-0 ]

Yield	Reaction Conditions	Operation in experiment
	With oxygen; triethylamine In dichloromethane at 20℃; for 88h; Molecular sieve;	12 -[3-fluoro-4-(methyloxy)phenyl]-4-(methyloxy)-1H- To a solution of 7-chloro-4-(methyloxy)-1H-indole (D11 ) (1.15 g, 6.35 mmol) in dichloromethane (20 mL) was added 3-fluoro-4-methoxyphenylboronic acid (2.2 g, 12.9 mmol), triethylamine (1.8 mL, 12.9 mmol), copper (II) acetate (2.3 g, 12.7 mmol) and powdered 4A molecular sieves (2.0 g). The reaction mixture was stirred at room temperature in the presence of air for 3 days. Further quantities of 3-fluoro-4- methoxyphenylboronic acid (440 mg), triethylamine (0.36 mL) and copper acetate (440 mg) were added and the mixture stirred at room temperature in the presence of air for a further 16 hours. The mixture was filtered and the solid washed with dichloromethane. The filtrate was concentrated at reduced pressure. The product was partially purified by silica gel chromatography eluting with 2-35% dichloromethane in hexane. The resulting product was partially dissolved in dimethylsulphoxide and acetonitrile. The undissolved solid was collected by filtration to yield the title compound (D12) (440 mg). The filtrate was concentrated at reduced pressure and the product purified by MDAP to yield a further batch of the title compound (D12), (143 mg). LC-MS: MH+ = 306 (C16H13CIFNO2 = 305)

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2009/103710, 2009, A1 Location in patent: Page/Page column 19

9
[ 120781-02-4 ]
[ 149507-26-6 ]
[ 1202942-06-0 ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 855 - 866

10
[ 3430-17-9 ]
[ 149507-26-6 ]
[ 1257056-93-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate In 1,2-dimethoxyethane; water at 95℃; for 2h; Inert atmosphere;	1.a a) Preparation of 2-(3-fluoro-4-methoxyphenyl)-3-methylpyridine 3-Fluoro-4-methoxyphenylboronic acid (14.8 g, 87.2 mmol) and 77.5 ml of a sodium carbonate solution (3 M in water) are added to solution of 2-bromo-3-methylpyridine (10 g, 58 mmol) in 600 ml of 1,2-dimethoxyethane. After degassing this mixture with argon for 15 min, [1,1-bis(diphenylphosphino)ferrocene]dichloropalladium(II), complex with dichloromethane (950 mg, 1.1 mmol) is added and the reaction mixture is stirred for 2 h at 95° C. Subsequently the reaction mixture is cooled, diluted with water and extracted with ethyl acetate. The combined organic layer is washed with sodium hydroxide solution (1 M in water) and brine, dried over sodium sulfate and evaporated under reduced pressure. The remainder is purified by chromatography on silica gel, using a mixture of cyclohexane/ethyl acetate 2:1 as eluent to obtain 2-(3-fluoro-4-methoxyphenyl)-3-methylpyridine. 1H-NMR (CDCl3): δ=2.40 (s, 3H), 3.97 (s, 3H), 7.06 (t, 1H), 7.19 (dd, 1H), 7.28-7.35 (m, 2H), 7.59 (d, 1H), 8.53 (d, 1H). MS: m/z=218 (M+1).
	With sodium carbonate In 1,2-dimethoxyethane; water at 95℃; for 2h; Inert atmosphere;	1.a 3-Fluoro-4-methoxyphenylboronic acid (14.8 g, 87.2 mmol) and 77.5 ml of a sodium carbonate solution (3 M in water) are added to solution of 2-bromo-3- methylpyridine (10 g, 58 mmol) in 600 ml of 1,2-dimethoxyethane. After degasing this mixture with argon for 15 min, [1,1- bis(diphenylphosphino)ferrocene]dichloropalladium(II), complex with dichloromethane (950 mg, 1.1 mmol) is added and the reaction mixture is stirred for 2 h at 95 0C. Subsequently the reaction mixture is cooled, diluted with water and extracted with ethyl acetate. The combined organic layer is washed with sodium hydroxide solution (1 M in water) and brine, dried over sodium sulfate and evaporated under reduced pressure. The remainder is purified by chromatography on silica gel, using a mixture of cyclohexane / ethyl acetate 2 : 1 as eluent to obtain 2-(3-fluoro-4- methoxyphenyl)-3-methylpyridine. 1H-NMR (CDCl3): δ = 2.40 (s, 3H), 3.97 (s, 3H), 7.06 (t, IH), 7.19 (dd, IH), 7.28 - 7.35 (m, 2H), 7.59 (d, IH), 8.53 (d, IH). MS: m/z = 218 (M+l).

Reference： [1]Current Patent Assignee: SINOCHEM HOLDINGS CORPORATION LTD; Syngenta (in: Sinochem Holdings) - US2012/129875, 2012, A1 Location in patent: Page/Page column 61-62
[2]Current Patent Assignee: SINOCHEM HOLDINGS CORPORATION LTD; Syngenta (in: Sinochem Holdings) - WO2010/136475, 2010, A1 Location in patent: Page/Page column 89

11
[ 55305-43-6 ]
[ 149507-26-6 ]
[ 331-62-4 ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 519 - 522

12
[ 58-55-9 ]
[ 149507-26-6 ]
[ 1307885-50-2 ]

Yield	Reaction Conditions	Operation in experiment
61%	With pyridine; copper diacetate; In dichloromethane; at 40℃; for 24h;Inert atmosphere;	General procedure: To a solution of <strong>[58-55-9]theophylline</strong> (2 equiv), 4-methoxyphenyl boronic acid (1 equiv), copper(II) acetate (2.2 equiv) in dichloromethane was added pyridine (5 equiv) and the entire solution was left stirring at 40 C for 24 h. The solution was then filtered through a pad of Celite, and the filterate was concentrated under reduced pressure. The filtrate was washed with dichloromethane, H2O, and dried (MgSO4). The solvent was concentrated in vacuo and desired products were purified either by recrystallization or flash column chromatography.

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 2508 - 2516

13
[ 923-11-5 ]
[ 149507-26-6 ]
isopropyl 2-hydroxy-2-(3-fluoro-4-methoxyphenyl)propanoate [ No CAS ]
isopropyl 2-hydroxy-2-(3-fluoro-4-methoxyphenyl)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With CH₂CH₂O(C₁₀H₅O)4H₂P₂N₂(CH₃)4; potassium fluoride; (p-cymene)ruthenium(II) chloride In water; toluene at 80℃; for 16h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;

Reference： [1]Location in patent: experimental part Yamamoto, Yasunori; Shirai, Tomohiko; Watanabe, Momoko; Kurihara, Kazunori; Miyaura, Norio [Molecules, 2011, vol. 16, # 6, p. 5020 - 5034]

14
[ 857730-21-3 ]
[ 149507-26-6 ]
[ 1354288-34-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; at 90.0℃; for 19.0h;	A stirred mixture of <strong>[857730-21-3]4-amino-5-bromo-2-chloropyridine</strong> (0.50 g, 2.4 mmol), di- chlorobis(triphenyl-phosphine)palladium (II) (86.1 mg, 0.12 mmol), 3-fluoro-4- methoxyphenylboronic acid (0.45 g, 2.7 mmol), and 2.0M sodium carbonate (3.7 mL, 7.4 mmol) in 1 ,4-dioxane (9.0 mL) was heated to 90 C. After 19 h, the reaction was cond under reduced pressure. The black solid was diluted with water. After three extractions with EtOAc, the organic extractions were dried over anhydrous sodium sulfate. After filtration and concentration, the residue was purified on silica gel (0-70 % EtOAc in hexanes) to afford a white solid as 2- chloro-5-(3-fluoro-4-methoxyphenyl)pyridin-4-amine. ^H NMR (500 MHz,CDC13) delta ppm 7.92 (1 H, s), 7.17 (3 H, m), 6.66 (1 H, s), 4.43 (1 H, br. s.), 3.95(3 H, s).

Reference： [1]Patent: WO2012/3283,2012,A1 .Location in patent: Page/Page column 119

15
[ 5751-20-2 ]
[ 149507-26-6 ]
[ 1388177-35-2 ]

Reference： [1]Synlett,2012,vol. 23,p. 1305 - 1308

16
[ 149507-26-6 ]
[ 433267-55-1 ]
[ 1428947-07-2 ]

Reference： [1]MedChemComm,2013,vol. 4,p. 417 - 421

17
[ 149507-26-6 ]
[ 433267-55-1 ]
[ 1428947-18-5 ]

Reference： [1]MedChemComm,2013,vol. 4,p. 417 - 421

18
[ 757978-19-1 ]
[ 149507-26-6 ]
C₂₀H₁₄BrFN₂O₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; caesium carbonate In 1,4-dioxane; water at 80℃; for 2h; Inert atmosphere; Sealed tube;
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; caesium carbonate In 1,4-dioxane; water at 80℃; for 2h; Inert atmosphere; Sealed tube;

Reference： [1]Park, Hwangseo; Lee, Soyoung; Lee, Suhyun; Hong, Sungwoo [Organic and Biomolecular Chemistry, 2014, vol. 12, # 26, p. 4644 - 4655]
[2]Lee, Soyoung; Lee, Hyunseung; Kim, Jinhee; Lee, Suhyun; Kim, Soo Jung; Choi, Byong-Seok; Hong, Soon-Sun; Hong, Sungwoo [Journal of Medicinal Chemistry, 2014, vol. 57, # 15, p. 6428 - 6443]

19
[ 17764-93-1 ]
[ 149507-26-6 ]
1-(6-hydroxy-3-(3-fluoro-4-methoxyphenyl)phenyl)propan-1-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 1184 - 1194

20
[ 76-09-5 ]
[ 149507-26-6 ]
[ 754226-34-1 ]

Reference： [1]Chemical Science,2015,vol. 6,p. 3718 - 3723

21
C₂₄H₂₇BrIN₃O₃ [ No CAS ]
[ 149507-26-6 ]
[ 240139-82-6 ]
C₃₇H₃₅F₄N₃O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: C₂₄H₂₇BrIN₃O₃; [2-methoxy-5-(trifluoromethyl)phenyl]boronic acid With bis-triphenylphosphine-palladium(II) chloride; water; sodium hydrogencarbonate In 1,2-dimethoxyethane at 90℃; Stage #2: 3-fluoro-4-methoxy-phenylboronic acid With bis-triphenylphosphine-palladium(II) chloride; water; sodium hydrogencarbonate In 1,2-dimethoxyethane at 90℃;

Reference： [1]Lin, Songnian; Zhang, Fengqi; Jiang, Guoqiang; Qureshi, Sajjad A.; Yang, Xiaodong; Chicchi, Gary G.; Tota, Laurie; Bansal, Alka; Brady, Edward; Trujillo, Maria; Salituro, Gino; Miller, Corey; Tata, James R.; Zhang, Bei B.; Parmee, Emma R. [Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 19, p. 4143 - 4147]

22
[ 81945-13-3 ]
[ 149507-26-6 ]
4-(3-fluoro-4-methoxyphenyl)-7-hydroxy-2,3-dihydro-1H-inden-1-one [ No CAS ]

Reference： [1]ChemMedChem,2016,p. 1752 - 1761

23
[ 149507-26-6 ]
[ 54198-88-8 ]
4-halobenzene-1-thiol [ No CAS ]
C₁₈H₁₅FN₂OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%		General procedure: A one dram vial equipped with a stir bar was charged with <strong>[54198-88-8]2-(chloromethyl)pyrimidine</strong> (12.mg,0.070 mmol), 4-bromothiophenol (13.06 mg, 0.070 mmol), and cesium carbonate (95.37 mg, 0.290 mmol). The solids were then dissolved in 1,4-Dioxane (0.327 mL) and stirred at 90 °C for 20 min before the vial was removed from the heat. At this time pyridine-3-boronic acid (11.62 mg, 0.090 mmol), water (36 lL), and [1,10-bis(diphenylphosphino)ferrocene]dichloropalladium (II) (5.34 mg, 0.010 mmol) were added to the reaction mixture followed by a thirty second purge with argon. The reaction vessel was allowed to stir at 90 °C for anadditional two hours. After being allowed to cool to room temperature the crude reaction mixture was filtered over a thin celite plug in a phase separator with EtOAc (10 mL) and the resulting organics concentrated before crude product was purified using Gilson reverse phase automated system (30 50 mm column, 5?50percent MeCN in 0.1percent Aq. TFA, 5 min gradient). Fractions containing product by LC/MS were pooled and quenched with sat. sodium bicarbonate before being extracted with DCM (5 mL) and dried to afford 2-[[4-(3-pyridyl)phenyl]sulfanylmethyl]pyrimidine (12d,17.6 mg,0.063 mmol, 87percent) as a yellow solid.

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 112 - 116

24
[ 4994-86-9 ]
[ 149507-26-6 ]
4-(3-fluoro-4-methoxyphenyl)-2-methylpyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; water; at 80℃; for 12h;Inert atmosphere;	A mixture of <strong>[4994-86-9]4-chloro-2-methylpyrimidine</strong> (0.2 g, 1.556 mmol), (3-fluoro-4- methoxyphenyl)boronic acid (0.264 g, 1.556 mmol), and CS2CO3 (1.014 g, 3.11 mmol) in 1,4-dioxane (5 mL) and water (3 mL) was purged with nitrogen gas for 30 min. The reaction mixture was added PdCh (dppfJ-CfhCh adduct (0.127 g, 0.156 mmol) and was again purged with nitrogen gas for 10 min. The reaction mixture was heated at 80 C for 12 h. The reaction mixture was allowed to cool to room temperature and was concentrated under reduced pressure. The residue was taken up in ethyl acetate (50 mL) and water (40 mL), then the biphasic mixture was filtered through celite. The celite was washed with ethyl acetate (50 mL). The aqueous layer was separated out and the organic layer was dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure to afford a brown solid. The crude solid was purified by silica gel chromatography (EtOAc in pet ether) to afford 4-(3- fluoro-4-methoxyphenyl)-2-methylpyrimidine (0.128 g, 0.587 mmol, 38% yield) as a light yellow solid as an off-white color solid. LCMS (ESI) m/e 219.1 [(M+H)+, calcd for C12H12FN2O 219.1]; LC/MS retention time (method B): fe. = 0.69 min.

Reference： [1]Patent: WO2017/59085,2017,A1 .Location in patent: Page/Page column 429; 430

25
[ 74553-29-0 ]
[ 149507-26-6 ]
3,3''-difluoro-4,4''-dimethoxy-(1,1':4',1''-terphenyl)-2'-carbaldehyde [ No CAS ]

Reference： [1]Journal of Enzyme Inhibition and Medicinal Chemistry,2017,vol. 32,p. 1240 - 1252

26
[ 261953-36-0 ]
[ 149507-26-6 ]
6-(3-fluoro-4-methoxyphenyl)-1H-indazole [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1264 - 1268

27
[ 261953-36-0 ]
[ 149507-26-6 ]
6-(3-fluoro-4-hydroxyphenyl)-1H-indazole [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1264 - 1268

28
[ 24415-66-5 ]
[ 149507-26-6 ]
7-(3-fluoro-4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 130℃; for 3h;	General procedure: A mixture of 4 (50 mg; 0.296 mmol), Na2CO3 (60.74 mg; 0.592 mmol), Pd(PPh3)4 (34.66 mg; 0.030 mmol) and boronic acid (1.5 equiv.) was heated at 130 C in dioxane/water (4/1, 3 mL) for 3h. The reaction was followed by TLC. After completion, the mixture was filtered by celite and concentrated under vacuum. The solid obtained was submitted to a column chromatography. The increase of polarity in solvent gradient was made from neat petroleum ether to mixture of AcOEt/petroleum ether (6:4).

Reference： [1]Tetrahedron Letters,2018,vol. 59,p. 1050 - 1054

29
[ 948581-72-4 ]
[ 149507-26-6 ]
[ 1181566-59-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: oxygen; triethylamine / copper diacetate / dichloromethane / 88 h / 20 °C / Molecular sieve 2.1: boron tribromide / dichloromethane / -78 - 20 °C 2.2: 20 °C

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2009/103710, 2009, A1

30
[ 100516-88-9 ]
[ 149507-26-6 ]
C₁₇H₁₄FNO [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 4782 - 4787

31
[ 133059-44-6 ]
[ 149507-26-6 ]
C₁₄H₉F₂NO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A reaction mixture of 2a-e (5.0 mmol, 1.0 equiv.), differentsubstituted 4-bromobenzonitrile (6.0 mmol, 1.2 equiv.) and potassiumcarbonate (12.5 mmol, 2.5 equiv.) in PEG400/H20 (10 mL/10 mL) was stirred at room temperature for 15 min, and PdCl2(0.05 mmol, 0.01 equiv.) was subsequently added. Stirring wascontinued for an additional 15 h until complete consumption ofstarting material as judged by TLC. Then the reaction mixture waspoured into water (80 mL) and extracted with ethyl acetate(30 mL*3). The organic layers were washed with brine, dried overanhydrous Na2SO4, filtered and condensed under reduced pressure.The residuewas then purified via column chromatography on silicagel, eluting with EtOAc/petroleum ether to 3a-r as white solid.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 182
[2]Journal of Medicinal Chemistry,2019

32
[ 41963-20-6 ]
[ 149507-26-6 ]
C₁₅H₁₂FNO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A reaction mixture of 2a-e (5.0 mmol, 1.0 equiv.), differentsubstituted 4-bromobenzonitrile (6.0 mmol, 1.2 equiv.) and potassiumcarbonate (12.5 mmol, 2.5 equiv.) in PEG400/H20 (10 mL/10 mL) was stirred at room temperature for 15 min, and PdCl2(0.05 mmol, 0.01 equiv.) was subsequently added. Stirring wascontinued for an additional 15 h until complete consumption ofstarting material as judged by TLC. Then the reaction mixture waspoured into water (80 mL) and extracted with ethyl acetate(30 mL*3). The organic layers were washed with brine, dried overanhydrous Na2SO4, filtered and condensed under reduced pressure.The residuewas then purified via column chromatography on silicagel, eluting with EtOAc/petroleum ether to 3a-r as white solid.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 182
[2]Journal of Medicinal Chemistry,2019

33
[ 131359-24-5 ]
[ 149507-26-6 ]
C₂₄H₁₉FO₃ [ No CAS ]
C₂₄H₁₉FO₃ [ No CAS ]

Reference： [1]ACS Catalysis,2020,vol. 10,p. 2596 - 2602

34
[ 885588-14-7 ]
[ 149507-26-6 ]
methyl 5-fluoro-2-(3-fluoro-4-methoxyphenyl)isonicotinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; at 100℃; for 2.0h;Inert atmosphere;	A suspension of <strong>[885588-14-7]methyl 2-bromo-5-fluoroisonicotinate</strong>(1.0 g, 4.27 mmol), (3-fluoro-4- methoxyphenyl)boronic acid (1.089 g, 6.41 mmol) , Cs2CO3 (2.78 g, 8.55 mmol) and PdCl2(dppf).CH2Cl2 adduct (0.349 g, 0.427 mmol) in dioxane (10 mL) was stirred at 100 C under Ar for 2 hr. Then the mixture was diluted with water, extracted with EtOAc, the organic layer was dired over Na2SO4, filtered and concentrated in vacuum.The residue was purified by CombinFlash (PE/EA, EA: 20~40% for 50mins) to afford methyl 5-fluoro-2-(3-fluoro-4- methoxyphenyl)isonicotinate (Intermediate D).1H NMR (400 MHz, DMSO-d6) d 8.79 (t ,1H), 8.24 (t ,1H), 7.95- 7.87 (m ,2H), 7.27 (t ,3H), 3.92 (d ,6H). LC-MS: [M+H]+ = 279.9.

Reference： [1]Patent: WO2021/28854,2021,A1 .Location in patent: Page/Page column 31

35
[ 100-33-4 ]
[ 149507-26-6 ]
[ 76-05-1 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
20%	Stage #1: pentamidine; 3-fluoro-4-methoxy-phenylboronic acid With copper diacetate; potassium carbonate In isopropyl alcohol at 50℃; for 24h; Molecular sieve; Sealed tube; Stage #2: trifluoroacetic acid In water; acetonitrile chemoselective reaction;

Reference： [1]Robertson, Jack; Ungogo, Marzuq A.; Aldfer, Mustafa M.; Lemgruber, Leandro; McWhinnie, Fergus S.; Bode, Bela E.; Jones, Katherine L.; Watson, Allan J. B.; de Koning, Harry P.; Burley, Glenn A. [ChemMedChem, 2021, vol. 16, # 22, p. 3396 - 3401]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
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.
P230	Keep wetted
P231	Handle under inert gas.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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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.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
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P411
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P413
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P422
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Ghs Hazard Statements

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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
H251	Self-heating; may catch fire
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
H272	May intensify fire; oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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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H332	Harmful if inhaled
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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