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2-Bromonicotinic acid

2-Bromonicotinic acid structure

CAS No:
35905-85-2
Formula:
C6H4BrNO2
Chemical Name:
2-Bromonicotinic acid
Synonyms:
2-Bromopyridine-3-carboxylic acid, 2-Bromo-3-carboxypyridine;2-Bromopyridine-3-carboxylic acid 97%;2-Bromopyridin-3-carboxylic acid;2-BROMOPYRIDINE-3-CARBOXYLIC ACID;2-BROMONICOTINIC ACID;2-BROMO-3-PYRIDINECARBOXYLIC ACID;AKOS BBS-00001340;3-PYRIDINECARBOXYLIC ACID, 2-BROMO-
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Light yellow Cryst

2-Bromonicotinic acid Basic Attributes

Molecular Weight：

202.01

Exact Mass：

200.942535

EC Number：

1533716-785-6

NSC Number：

31632

DSSTox ID：

DTXSID60283453

HScode：

2933399090

Characteristics

PSA：

50.2

XLogP3：

1.4

Appearance：

Light yellow Cryst

Density：

1.8±0.1 g/cm3

Melting Point：

200-203 °C(lit.)

Boiling Point：

339.3°C at 760 mmHg

Flash Point：

159.0±23.7 °C

Refractive Index：

1.617

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-36/37/38

safety instructions：

Marks：

Xn,Xi

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Warning|H302 (86.67%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Bromonicotinic acid Use and Manufacturing

Methods of Manufacturing

2-bromo-3-methylpyridine (25.0 mL, 213 mmol) was added to a solution of potassium permanganate (87.7 g, 555 mmol) in 800 ML of water and the mixture was stirred under reflux. After 5 hours, 600 mL of water was distilled off and the remaining suspension was filtered. The residue was washed with two 50 mL portions of hot water and the combined filtrates were acidified with concentrated HC1. The white precipitate was filtered and dried in a vacuum oven to give 26.8 g of 2-bromonicotinic acid (62percent yield). DIPHENYLPHOSPHORYLAZIDE was added to a solution of 2-bromonicotinic acid (15.0 g, 74.0 mmol) and triethylamine (11.4 mL, 81. 4 mmol) in 140 mL of anhydrous tert-butanol. The reaction mixture was stirred under reflux for 2 hours, cooled to room temperature, and concentrated in VACUO. The residue was dissolved in 150 ML of ethyl acetate and washed with three 50 mL portions of water, three 50 mL portions of saturated aqueous sodium bicarbonate, and with two 50 mL portions of brine. The organic layer was dried over magnesium sulfate (MGS04), filtered, and concentrated in vacuo. The residue crystallized upon standing to give 15.3 g of the title product (76percent yield).

Uses

Used as an intermediate

Computed Properties

Molecular Weight:202.01
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:200.94254
Monoisotopic Mass:200.94254
Topological Polar Surface Area:50.2
Heavy Atom Count:10
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Carbon dioxide

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CAS No.: 35905-85-2

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