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[ CAS No. 82846-18-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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3d Animation Molecule Structure of 82846-18-2

Chemical Structure| 82846-18-2

Chemical Structure| 82846-18-2

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Quality Control of [ 82846-18-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 82846-18-2 ]

SDS Specification

Alternatived Products of [ 82846-18-2 ]

Product Details of [ 82846-18-2 ]

CAS No. :	82846-18-2	MDL No. :	MFCD00272134
Formula :	C₈H₇FO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LWGCZCMLPRMKIZ-UHFFFAOYSA-N
M.W :	170.14	Pubchem ID :	598436
Synonyms :

Calculated chemistry of [ 82846-18-2 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.85
TPSA :	46.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.808 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.551 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.14 mg/ml ; 0.00673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Safety of [ 82846-18-2 ]

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

Application In Synthesis of [ 82846-18-2 ]

* 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 [ 82846-18-2 ]
Downstream synthetic route of [ 82846-18-2 ]

[ 82846-18-2 ] Synthesis Path-Upstream 1~6

1
[ 82846-18-2 ]
[ 128495-46-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 3, p. 677 - 694
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # SUPPL. 1, p. S504-S506
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 9, p. 2408 - 2412

2
[ 74385-37-8 ]
[ 82846-18-2 ]

Yield	Reaction Conditions	Operation in experiment
97%	With water; sodium hydroxide In methanol at 20℃; for 4 h;	A solution of methyl 4-fluoro-3-methoxybenzoate (11 g, 59.8 mmol) in methanol (100 mL) was treated with sodium hydroxide (9.5 g, 240 mmol) in water (20 mL) for 4h at room temperature. The solvent was removed in vacuo to afford a residue, which was dissolved in water (100 mL) and the pH value was adjusted to 4 with HC1 (IN). The solids were collected by filtration, washed with water (3 x 50 mL) and dried to afford 4-fluoro-3-methoxybenzoic acid as a white solid (9 g, 97 percent). *H-NMR (300 MHz, DMSO) δ 7.66-7.55(m, 2H), 7.37-7.30(m, 1H), 3.91(s, 3H)
96%	With lithium hydroxide; water In tetrahydrofuran for 3.5 h; Heating / reflux	4-Fluoro-3-methoxybenzoic acid methyl ester (2.55 g, 13.85 mmol) (from Example 34a supra) was dissolved in a mixture of tetrahydrofuran (140 ML) and water (70 ML).lithium hydroxide monohydrate (5.8 g, 138.5 mmol) was added and the mixture was heated at reflux for 3.5 hours.After quenching with 1 N aqueous hydrochloric acid (150 ML), the solution was extracted with dichloromethane.The phases were separated and the organic layer was dried over anhydrous sodium sulfate.Concentration under reduced pressure gave 4-fluoro-3-methoxybenzoic acid as an off-white solid. (Yield 2.26 g, 96percent).

Reference： [1] Patent: WO2014/66795, 2014, A1, . Location in patent: Paragraph 0175
[2] Patent: US2004/204427, 2004, A1, . Location in patent: Page/Page column 42

3
[ 63762-78-7 ]
[ 82846-18-2 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 9, p. 2408 - 2412

4
[ 63762-79-8 ]
[ 82846-18-2 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 9, p. 2408 - 2412

5
[ 452-84-6 ]
[ 82846-18-2 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 9, p. 2408 - 2412

6
[ 51446-31-2 ]
[ 82846-18-2 ]

Reference： [1] Patent: WO2014/66795, 2014, A1,

[ 82846-18-2 ] Synthesis Path-Downstream 1~88

1
[ 63762-78-7 ]
[ 82846-18-2 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

2
[ 82846-18-2 ]
[ 128495-45-4 ]

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,1999,vol. 42,p. S504-S506
[2]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412
[3]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694

3
[ 82846-18-2 ]
[ 82846-19-3 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; N,N-dimethyl-formamide; In toluene; at 110℃; for 4h;Inert atmosphere;	General procedure: A solution of carboxylic acid derivative (1.0 eq, 0.2 M), thionyl chloride (2.0 eq) and DMF (catalytic amount) in toluene was refluxed at 110 C for 4 h under argon atmosphere. The mixture was cooled down to room temperature and the solvent as well as the excess of thionyl chloride were removed under reduced pressure. The residue (0.2 M) was dissolved in dry dichloromethane and the appropriate amine (1.0 eq) as well as trimethylamine (1.0 eq) were added at 0 C under argon atmosphere. The reaction mixture was stirred at room temperature overnight. The solvent was evaporated to dryness under reduced pressure and the residue was taken up in ethyl acetate. The organic layer was washed with 0.5 M hydrochloric acid, saturated sodium bicarbonate and brine, dried over magnesium sulfate, filtered and evaporated to dryness under reduced pressure. The crude product was purified by silica gel column chromatography.

Reference： [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 577 - 585
[2]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 524 - 527
[3]European Journal of Medicinal Chemistry,2018,vol. 155,p. 61 - 76

4
[ 67-56-1 ]
[ 82846-18-2 ]
[ 74385-37-8 ]

Yield	Reaction Conditions	Operation in experiment
96.2%	With sulfuric acid; for 17h;Reflux;	1.702 g of <strong>[82846-18-2]4-fluoro-3-methoxybenzoic acid</strong> was dissolved in 14 ml of methanol, 0.15 ml of sulfuric acid was added, the temperature was heated to reflux, and the mixture was heated for 17 hours. The reaction mixture was concentrated and evaporated to dryness. The residue was dissolved in ethyl acetate , Washed with saturated aqueous sodium bicarbonate solution without bubbles, washed with saturated aqueous sodium chloride solution, dried over anhydrous sodium sulfate, evaporated to dryness by filtration and dried in vacuo to give 1.772 g of a yellow oil in 96.2% yield.
	With sulfuric acid; at 20℃; for 10h;Reflux;	methyl 4-fluoro-3-methoxybenzoateA mixture of <strong>[82846-18-2]4-fluoro-3-methoxybenzoic acid</strong> (2.33 g) and sulfuric acid (0.2 mL) in methanol (20 mL) was heated under reflux for 10 hr, and allowed to cool to room temperature. The reaction mixture was neutralized with saturated aqueous sodium hydrogen carbonate solution, the solvent was evaporated under reduced pressure, and water was added to the residue. The resultant precipitate was collected by filtration to give the title compound (2.31 g).1H NMR (300 MHz, CDCl3) delta 3.90 (3H, s), 3.93 (3H, s), 7.03-7.16 (1H, m), 7.57-7.69 (2H, m).
29 g	With thionyl chloride;	26g of <strong>[82846-18-2]4-fluoro-3-methoxybenzoic acid</strong> was added to 200ml of methanol,Add 50 ml of thionyl chloride, stir overnight, and concentrate to give 29 g of methyl 4-fluoro-3-methoxybenzoate.

Reference： [1]Patent: CN106146493,2016,A .Location in patent: Paragraph 0548; 0549; 0550; 0551
[2]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384
[3]Patent: US2012/59030,2012,A1 .Location in patent: Page/Page column 69
[4]Patent: CN107337645,2017,A .Location in patent: Paragraph 0021; 0022

5
[ 82846-18-2 ]
[ 80349-38-8 ]
4-fluoro-3-methoxy-<i>N</i>-(1-naphthalen-2-ylmethyl-piperidin-4-yl)-benzamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 5445 - 5450

6
[ 82846-18-2 ]
[ 1007455-21-1 ]

Yield	Reaction Conditions	Operation in experiment
72%	With bromine; acetic acid; In water; at 20 - 50℃; for 16h;	To a solution of <strong>[82846-18-2]4-fluoro-3-methoxybenzoic acid</strong> (10 g, 58.8 mmol) in AcOH/H2O (1:1, 100 mL) was added dropwise bromine (6.6 mL, 129 mmol) at rt, then the reaction mixture was heated at 50 C for 16 h. The mixture was cooled to rt and poured into ice-cold water (100 mL) and stirred for 30 min. The white precipitate was filtered and dried under vacuum to give 2-bromo-4-fluoro-5-methoxybenzoic acid as an off-white solid (10.5 g, 72% yield). 1H NMR (400 MHz, CDCl3) d 7.67 (d, 1H), 7.43 (d, 1H), 3.93 (s, 3H).
	With bromine; acetic acid; In water; at 20 - 50℃;	2-Bromo-4-fluoro-5-methoxy-benzoic acidTo a suspension of 4-Fluoro-3-methoxy-benzoic acid (10 g, 58.8 mmol) in acetic acid (25 mL) and water (25 mL) at room temperature was added bromine (6.6 mL, 128 mmol) dropwise. The mixture was heated overnight at 50 0C. The mixture was cooled to room temperature and, filtered. The solid was washed with water (2 x 25 mL) and, dried to give 2- Bromo-4-fluoro-5-methoxy-benzoic acid (12.5 g, 85%) which was used further without purification. 1H NMR (400 MHz, CDCI3): delta 7.68 (d, 1H), 7.43 (d, 1 H), 3.91 (s, 3H).

Reference： [1]Tetrahedron Letters,2009,vol. 50,p. 1267 - 1269
[2]ChemMedChem,2019,vol. 14,p. 1257 - 1270
[3]Patent: WO2019/222238,2019,A2 .Location in patent: Page/Page column 112-113
[4]Patent: WO2008/20306,2008,A2 .Location in patent: Page/Page column 29
[5]Patent: US2015/175540,2015,A1 .Location in patent: Paragraph 0368; 0369; 0370

7
[ 82846-18-2 ]
[ 869475-52-5 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

8
[ 82846-18-2 ]
[ 159768-48-6 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

9
[ 82846-18-2 ]
[ 159768-51-1 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

10
[ 82846-18-2 ]
[ 159768-50-0 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

11
[ 82846-18-2 ]
[ 162012-60-4 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

12
[ 82846-18-2 ]
(3-chloro-4-fluoro-phenyl)-(7-imidazol-1-yl-6-methoxy-quinazolin-4-yl)-amine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

13
[ 82846-18-2 ]
2-[4-(3-chloro-4-fluoro-phenylamino)-6-methoxy-quinazolin-7-ylamino]-ethanol [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

14
[ 82846-18-2 ]
<i>N</i>⁴-(3-chloro-4-fluoro-phenyl)-<i>N</i>⁷-(2-dimethylamino-ethyl)-6-methoxy-quinazoline-4,7-diamine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

15
[ 82846-18-2 ]
(3-chloro-4-fluoro-phenyl)-(6-methoxy-7-morpholin-4-yl-quinazolin-4-yl)-amine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

16
[ 82846-18-2 ]
(3-chloro-4-fluoro-phenyl)-(6-methoxy-7-piperidin-1-yl-quinazolin-4-yl)-amine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

17
[ 82846-18-2 ]
<i>N</i>⁴-(3-chloro-4-fluoro-phenyl)-<i>N</i>⁷-(3-dimethylamino-propyl)-6-methoxy-<i>N</i>⁷-methyl-quinazoline-4,7-diamine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

18
[ 82846-18-2 ]
<i>N</i>⁴-(3-chloro-4-fluoro-phenyl)-<i>N</i>⁷-(3-imidazol-1-yl-propyl)-6-methoxy-quinazoline-4,7-diamine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

19
[ 82846-18-2 ]
<i>N</i>⁴-(3-chloro-4-fluoro-phenyl)-<i>N</i>⁷-(3-dimethylamino-2,2-dimethyl-propyl)-6-methoxy-quinazoline-4,7-diamine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

20
[ 82846-18-2 ]
<i>N</i>⁴-(3-chloro-4-fluoro-phenyl)-<i>N</i>⁷-[2-(3<i>H</i>-imidazol-4-yl)-ethyl]-6-methoxy-quinazoline-4,7-diamine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

21
[ 82846-18-2 ]
<i>N</i>⁴-(3-chloro-4-fluoro-phenyl)-6-methoxy-<i>N</i>⁷-(3-morpholin-4-yl-propyl)-quinazoline-4,7-diamine [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 7381 - 7384

22
[ 82846-18-2 ]
[ 128495-46-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694
[2]Journal of labelled compounds and radiopharmaceuticals,1999,vol. 42,p. S504-S506
[3]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

23
[ 82846-18-2 ]
[ 103438-85-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694
[2]Journal of labelled compounds and radiopharmaceuticals,1999,vol. 42,p. S504-S506

24
[ 82846-18-2 ]
[ 103438-91-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694
[2]Journal of labelled compounds and radiopharmaceuticals,1999,vol. 42,p. S504-S506

25
[ 82846-18-2 ]
[ 347176-70-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694
[2]Journal of labelled compounds and radiopharmaceuticals,1999,vol. 42,p. S504-S506

26
[ 82846-18-2 ]
2-benzyloxy-4-formyl-N,N,N-trimethylanilinium trifluoromethanesulfonate [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694
[2]Journal of labelled compounds and radiopharmaceuticals,1999,vol. 42,p. S504-S506

27
[ 82846-18-2 ]
threo-2-amino-1-(4-fluoro-3-hydroxyphenyl)-1-propanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694

28
[ 82846-18-2 ]
erythro-2-amino-1-(4-fluoro-3-hydroxyphenyl)-1-propanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694

29
[ 82846-18-2 ]
threo-2-amino-1-(3-benzyloxy-4-fluorophenyl)-1-propanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694

30
[ 82846-18-2 ]
erythro-2-amino-1-(3-benzyloxy-4-fluorophenyl)-1-propanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694

31
[ 82846-18-2 ]
threo-1-(3-benzyloxy-4-fluorophenyl)-2-nitro-1-propanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694

32
[ 82846-18-2 ]
erythro-1-(3-benzyloxy-4-fluorophenyl)-2-nitro-1-propanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 677 - 694

33
[ 82846-18-2 ]
[ 82846-20-6 ]

Reference： [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 577 - 585

34
[ 82846-18-2 ]
[ 82846-17-1 ]

Reference： [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 577 - 585

35
[ 82846-18-2 ]
[ 89106-14-9 ]

Reference： [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 577 - 585

36
[ 82846-18-2 ]
[ 82846-26-2 ]

Reference： [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 577 - 585

37
[ 452-84-6 ]
[ 82846-18-2 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

38
[ 82846-18-2 ]
[ 128495-48-7 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

39
[ 82846-18-2 ]
[ 128495-55-6 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

40
[ 82846-18-2 ]
[ 128495-56-7 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

41
[ 82846-18-2 ]
[ 128495-59-0 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

42
[ 82846-18-2 ]
[ 128495-57-8 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

43
[ 82846-18-2 ]
[ 128495-49-8 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

44
[ 82846-18-2 ]
[ 128495-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

45
[ 82846-18-2 ]
[ 128495-52-3 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

46
[ 82846-18-2 ]
[ 128495-53-4 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

47
[ 82846-18-2 ]
[ 128495-58-9 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

48
[ 82846-18-2 ]
[ 128495-60-3 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

49
[ 82846-18-2 ]
[ 128495-54-5 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

50
[ 82846-18-2 ]
[ 128495-51-2 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

51
[ 82846-18-2 ]
[ 128495-64-7 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

52
[ 82846-18-2 ]
[ 128495-65-8 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

53
[ 82846-18-2 ]
[ 128495-67-0 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

54
[ 82846-18-2 ]
[ 128495-66-9 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

55
[ 82846-18-2 ]
[ 128495-68-1 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

56
[ 82846-18-2 ]
[ 128495-47-6 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2408 - 2412

57
[ 82846-18-2 ]
[ 75-65-0 ]
[ 774232-94-9 ]

Yield	Reaction Conditions	Operation in experiment
70%	With diphenylphosphoranyl azide; triethylamine; In toluene; at 20℃; for 2h;Heating / reflux;	4-Fluoro-3-methoxybenzoic acid (1.00 g, 5.87 mmol) (from Example 34b supra) was dissolved in toluene (30 ML).triethylamine (3.2 ML, 23.48 mmol) (Fisher), diphenyl phosphoryl azide (2.5 ML, 11.74 mmol) (Aldrich) and tert-butanol (6 ML) (Fisher) were successively added at room temperature.The reaction mixture was heated at reflux for 2 hours, then quenched at room temperature with 1 N aqueous hydrochloric acid (20 ML).The mixture was extracted with ethyl acetate and the layers were separated.The organic layer was washed with saturated aqueous sodium bicarbonate solution and brine, then dried over anhydrous sodium sulfate and filtered.Concentration under reduced pressure gave a yellow oil that was purified by flash chromatography (20% ethyl acetate in hexanes) to give (tert-butoxy)-N-(4-fluoro-3-methoxyphenyl)carboxamide as a white solid. (Yield 0.98 g, 70%).

Reference： [1]Patent: US2004/204427,2004,A1 .Location in patent: Page/Page column 42-43

58
[ 74385-37-8 ]
[ 82846-18-2 ]

Yield	Reaction Conditions	Operation in experiment
97%	With water; sodium hydroxide; In methanol; at 20℃; for 4h;	A solution of methyl 4-fluoro-3-methoxybenzoate (11 g, 59.8 mmol) in methanol (100 mL) was treated with sodium hydroxide (9.5 g, 240 mmol) in water (20 mL) for 4h at room temperature. The solvent was removed in vacuo to afford a residue, which was dissolved in water (100 mL) and the pH value was adjusted to 4 with HC1 (IN). The solids were collected by filtration, washed with water (3 x 50 mL) and dried to afford 4-fluoro-3-methoxybenzoic acid as a white solid (9 g, 97 %). *H-NMR (300 MHz, DMSO) delta 7.66-7.55(m, 2H), 7.37-7.30(m, 1H), 3.91(s, 3H)
96%	With lithium hydroxide; water; In tetrahydrofuran; for 3.5h;Heating / reflux;	4-Fluoro-3-methoxybenzoic acid methyl ester (2.55 g, 13.85 mmol) (from Example 34a supra) was dissolved in a mixture of tetrahydrofuran (140 ML) and water (70 ML).lithium hydroxide monohydrate (5.8 g, 138.5 mmol) was added and the mixture was heated at reflux for 3.5 hours.After quenching with 1 N aqueous hydrochloric acid (150 ML), the solution was extracted with dichloromethane.The phases were separated and the organic layer was dried over anhydrous sodium sulfate.Concentration under reduced pressure gave 4-fluoro-3-methoxybenzoic acid as an off-white solid. (Yield 2.26 g, 96%).

Reference： [1]Patent: WO2014/66795,2014,A1 .Location in patent: Paragraph 0175
[2]Patent: US2004/204427,2004,A1 .Location in patent: Page/Page column 42

60
[ 82846-18-2 ]
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate [ No CAS ]
[ 1259307-94-2 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃;	Example 1A tert-butyl 9-(4-fluoro-3-methoxybenzoyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate A solution of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate (30 mg, 0.12 mmol; U.S. Pat. No. 5,451,578), <strong>[82846-18-2]4-fluoro-3-methoxybenzoic acid</strong> (20 mg, 0.12 mmol; Aldrich), N,N-diisopropylethylamine (0.025 mL, 0.14 mmol), and O-(7-azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (HATU; 54 mg, 0.14 mmol; Aldrich) in anhydrous N,N-dimethylformamide (1 mL) was stirred overnight at room temperature. The reaction was diluted with water (10 mL) and extracted with dichloromethane (2*10 mL). The combined organic extracts were dried over magnesium sulfate and concentrated in vacuo to provide the title compound which was carried on to the next step without further purification.

Reference： [1]Patent: US2010/331353,2010,A1 .Location in patent: Page/Page column 7

61
[ 82846-18-2 ]
[ 13323-45-0 ]
[ 76-05-1 ]
[ 1259307-57-7 ]

Yield	Reaction Conditions	Operation in experiment
		Example 2A3-(4-fluoro-3-methoxybenzoyl)-9-methyl-3,9-diazaspiro[5.5]undecane trifluoroacetateA solution of 3-methyl-3,9-diazaspiro[5.5]undecane (50 mg, 0.30 mmol; Rice, L. M.; Grogan, C. H.; Freed, M. E. J. Heterocycl. Chem. 1964, 1, 125), <strong>[82846-18-2]4-fluoro-3-methoxybenzoic acid</strong> (51 mg, 0.30 mmol; Aldrich), N,N-diisopropylethylamine (0.26 mL, 1.5 mmol), and O-(7-azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (HATU; 169 mg, 0.446 mmol; Aldrich) in anhydrous N,N-dimethylformamide (1 mL) was stirred overnight at room temperature. The resulting material was directly purified by reverse-phase HPLC (Waters XBridge C18 5 mum, 30×100 mm column, flow rate 40 mL/minute, 5-95% gradient of acetonitrile in 0.1% aqueous trifluoroacetic acid) to afford the title compound as the trifluoroacetic acid salt: 1H NMR (300 MHz, methanol-d4) delta ppm 1.38-1.85 (m, 6H), 1.98-2.12 (m, 2H), 2.88 (s, 3H), 3.04-3.25 (m, 2H), 3.34-3.52 (m, 4H), 3.65-3.82 (m, 2H), 3.90 (s, 3H), 6.97 (ddd, J=8.1, 4.1, 2.0Hz, 1H), 7.14 (dd, J=8.1, 1.7Hz, 1H), 7.17 (dd, J=11.2, 8.1Hz, 1H); MS (DCI/NH3) m/z 321 (M+H)+.

Reference： [1]Patent: US2010/331353,2010,A1 .Location in patent: Page/Page column 7

62
[ 82846-18-2 ]
[ 125177-97-1 ]
[ 1260071-70-2 ]

Yield	Reaction Conditions	Operation in experiment
64.3%	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0℃; for 2h;	Triphenylphosphine (300 mg, 1.14 mmol), 2,3-dimethoxybenzoic acid (186 mg, 1.02 mmol), and diisopropyl azodicarboxylate (226 mul, 1.14 mmol) were added to a stirred solution of 2,2',3,3',4,4'-hexabenzyl-alpha,alpha-D-trehalose (3, 300 mg, 0.34 mmol) in dry THF (10 mL) at 0 C. After stirring for 2 h at the same temperature, the reaction mixture was diluted with ice water and extracted with EtOAc. The organic layer was dried over anhydrous MgSO4, filtered, and concentrated. The residue was purified by silica gel column chromatography (hexane/EtOAc, 15-3:1) to give 4e (305.6 mg, 74.2%) as a colorless oil.
64%	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0℃;Inert atmosphere;	General procedure: Triphenylphosphine(300mg, 1.14mmol), 2-methoxybenzoic acid (155mg, 1.02mmol) and di-isopropyl azodicarboxylate (226 ml, 1.14mmol) were added to a stirred solution of 2 (300mg, 0.34mmol) in dry THF (10ml) at 0 C. After stirring for 2 h at the same temperature, the reaction mixture was diluted with ice water and extracted with EtOAc. The organic layer was dried over anhydrous Na2SO4, filtered and concentrated. The residue was purified by silica gel column chromatography (hexane/EtOAc, 15B3:1) to give 3

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 1089 - 1091
[2]Journal of Antibiotics,2013,vol. 66,p. 531 - 537

63
[ 82846-18-2 ]
[ 125177-97-1 ]
[ 1260071-79-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 1089 - 1091
[2]Journal of Antibiotics,2013,vol. 66,p. 531 - 537

64
[ 82846-18-2 ]
[ 1363148-15-5 ]

Reference： [1]Patent: US2012/59030,2012,A1

65
[ 82846-18-2 ]
[ 1363148-20-2 ]

Reference： [1]Patent: US2012/59030,2012,A1

66
[ 82846-18-2 ]
[ 1363148-25-7 ]

Reference： [1]Patent: US2012/59030,2012,A1

67
[ 82846-18-2 ]
[ 1363148-30-4 ]

Reference： [1]Patent: US2012/59030,2012,A1

68
[ 51446-31-2 ]
[ 82846-18-2 ]

Reference： [1]Patent: WO2014/66795,2014,A1

69
[ 82846-18-2 ]
[ 1607023-29-9 ]

Reference： [1]Patent: WO2014/66795,2014,A1

70
[ 82846-18-2 ]
[ 1616288-63-1 ]

Reference： [1]Patent: US2014/179667,2014,A1

71
[ 82846-18-2 ]
[ 917885-00-8 ]

Reference： [1]Patent: US2014/179667,2014,A1

72
[ 82846-18-2 ]
[ 1616288-65-3 ]

Reference： [1]Patent: US2014/179667,2014,A1

73
[ 82846-18-2 ]
[ 1616288-67-5 ]

Reference： [1]Patent: US2014/179667,2014,A1

74
[ 82846-18-2 ]
[ 22483-09-6 ]
[ 905994-27-6 ]

Yield	Reaction Conditions	Operation in experiment
89%		A solution of <strong>[82846-18-2]4-fluoro-3-methoxybenzoic acid</strong> (1.30 g, 7.64 mmol) and TEA (1.25 mL, 8.97 mmol) in sulfolane (6.0 mL) was treated with HATU (3.25 g, 8.55 mmol). After 10 minutes, aminoacetaldehyde dimethylacetal (0.925 mL, 8.58 mmol) was added. The reaction mixture was stirred at room temperature for 30 minutes. The reaction mixture was then treated with conc. H2SO4 (15 mL) and stirred at 60 C. for 2 days. The reaction mixture was poured over ice and brought to pH?4 with 10M NaOH (?55 mL). The precipitate was collected by filtration, washed with water, and dried under vacuum to give 6-fluoro-7-methoxyisoquinolin-1(2H)-one (Cpd L, 1.32 g, 89%) as a white powder.

Reference： [1]Patent: US2014/179667,2014,A1 .Location in patent: Paragraph 0777; 0778

75
[ 82846-18-2 ]
4-fluoro-5-methoxy-2-nitrobenzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With sulfuric acid; potassium nitrate; at 0 - 40℃; for 2h;	To a solution of 4-fluoro-3-methoxy benzoic acid (3.40 mg, 20 mmol) in concentrated sulfuric acid (25 mL) at 0 C was added potassium nitrate (202 mg, 20 mmol), and the mixture was stirred at 40 C for 2 h. After cooled to room temperature, the mixture was poured into ice water, and extracted with ethyl acetate. The organic layer was washed with brine, dried, and concentrated under vacuum. The resulting residue was purified by column chromatography to give the title compound (1.81 g, 42 %).1H NMR (DMSO-d6): delta 8.08-8.05 (1H, m), 7.49-7.47 (1H, m), 3.95 (3H, s).
42%	With sulfuric acid; potassium nitrate; at 0 - 40℃; for 2h;	To a solution of 4-fluoro-3-methoxy benzoic acid (3.40 mg, 20 mmol) in concentrated sulfuric acid (25 mL) at 0 C. was added potassium nitrate (202 mg, 20 mmol), and the mixture was stirred at 40 C. for 2 h. After cooled to room temperature, the mixture was poured into ice water, and extracted with ethyl acetate. The organic layer was washed with brine, dried, and concentrated under vacuum. The resulting residue was purified by column chromatography to give the title compound (1.81 g, 42%). 1H NMR (DMSO-d6): delta8.08-8.05 (1H, m), 7.49-7.47 (1H, m), 3.95 (3H, s).

Reference： [1]Patent: EP2862571,2015,A1 .Location in patent: Paragraph 0178; 0179
[2]Patent: US2015/166559,2015,A1 .Location in patent: Paragraph 0237; 0238

76
[ 82846-18-2 ]
4-fluoro-5-methoxy-2-nitrobenzamide [ No CAS ]

Reference： [1]Patent: EP2862571,2015,A1

77
[ 82846-18-2 ]
[ 64287-19-0 ]

Reference： [1]Patent: EP2862571,2015,A1

78
[ 82846-18-2 ]
[ 949159-96-0 ]

Reference： [1]Patent: EP2862571,2015,A1
[2]Patent: US2015/166559,2015,A1

79
[ 82846-18-2 ]
[ 949159-97-1 ]

Reference： [1]Patent: EP2862571,2015,A1
[2]Patent: US2015/166559,2015,A1

80
[ 82846-18-2 ]
(S)-4-ethyl-8-fluoro-4-hydroxy-9-methoxy-11-methyl-1H-pyrano[3′,4′:6,7] indolizino[1,2-b]quinoline-3,14(4H,12H)-dione [ No CAS ]

Reference： [1]Patent: EP2862571,2015,A1
[2]Patent: US2015/166559,2015,A1

81
[ 6638-79-5 ]
[ 82846-18-2 ]
[ 1262882-70-1 ]

Yield	Reaction Conditions	Operation in experiment
29%	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20℃; for 36h;	To a solution of <strong>[82846-18-2]4-fluoro-3-methoxy-benzoic acid</strong> (1.7 g, 10 mmol) and N,O-dimethyl-hydroxylamine hydrochloride (1.17 g, 12 mmol) in dichloromethane (20 mL) were added triethylamine (7.0 mL, 50 mmol) and EDCI (2.11 g, 11 mmol).The reaction solution was stirred at room temperature for 36 h, then poured into water (30 mL), and extracted with dichloromethane. The organic layer was washed by brine, and concentrated in vacuo. The resulting residue was purified by column chromatography to give the title compound (628 mg, 29 %). 1H NMR (CDCl3): delta 7.37-7.35 (1H, m), 7.32-7.28 (1H, m), 7.10-7.05 (1H, m), 3.91 (3H, s), 3.55 (3H, s), 3.36 (3H, s).
29%	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20℃; for 36h;	To a solution of <strong>[82846-18-2]4-fluoro-3-methoxy-benzoic acid</strong> (1.7 g, 10 mmol) and N,O-dimethyl-hydroxylamine hydrochloride (1.17 g, 12 mmol) in dichloromethane (20 mL) were added triethylamine (7.0 mL, 50 mmol) and EDCI (2.11 g, 11 mmol).The reaction solution was stirred at room temperature for 36 h, then poured into water (30 mL), and extracted with dichloromethane. The organic layer was washed by brine, and concentrated in vacuo. The resulting residue was purified by column chromatography to give the title compound (628 mg, 29%). 1H NMR (CDCl3): delta7.37-7.35 (1H, m), 7.32-7.28 (1H, m), 7.10-7.05 (1H, m), 3.91 (3H, s), 3.55 (3H, s), 3.36 (3H, s).

Reference： [1]Patent: EP2862571,2015,A1 .Location in patent: Paragraph 0188; 0189
[2]Patent: US2015/166559,2015,A1 .Location in patent: Paragraph 0248; 0249

82
[ 82846-18-2 ]
(S)-11-amino-4-ethyl-8-fluoro-4-hydroxy-9-methoxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione [ No CAS ]

Reference： [1]Patent: EP2862571,2015,A1
[2]Patent: US2015/166559,2015,A1

83
[ 82846-18-2 ]
C₈H₅ClFNO₄ [ No CAS ]

Reference： [1]Patent: EP2862571,2015,A1

84
[ 82846-18-2 ]
4-fluoro-5-methoxy-2-nitrocyanobenzene [ No CAS ]

Reference： [1]Patent: EP2862571,2015,A1

85
[ 82846-18-2 ]
2-amino-4-fluoro-5-methoxycyanobenzene [ No CAS ]

Reference： [1]Patent: EP2862571,2015,A1
[2]Patent: US2015/166559,2015,A1

86
[ 82846-18-2 ]
[ 1007455-22-2 ]

Reference： [1]Patent: US2015/175540,2015,A1
[2]Patent: WO2019/222238,2019,A2

87
[ 82846-18-2 ]
[ 1007455-23-3 ]

Reference： [1]Patent: US2015/175540,2015,A1
[2]Patent: WO2019/222238,2019,A2

88
[ 2930-05-4 ]
[ 82846-18-2 ]
3-((benzyloxy)methyl)-6-fluoro-7-methoxyisochroman-1-one [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2015,vol. 137,p. 10950 - 10953

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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
P201	Obtain special instructions before use.
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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.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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P243	Take precautionary measures against static discharge.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P320
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P321
P322
P330	Rinse mouth.
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P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
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P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
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.
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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.
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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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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Disposal
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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
H223	Flammable aerosol
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H227	Combustible liquid
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H229	Pressurized container: may burst if heated
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
H280	Contains gas under pressure; may explode if heated
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
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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