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5-Bromonicotinic acid

5-Bromonicotinic acid structure

CAS No:
20826-04-4
Formula:
C6H4BrNO2
Chemical Name:
5-Bromonicotinic acid
Synonyms:
3-Pyridinecarboxylic acid,5-bromo-;Nicotinic acid,5-bromo-;5-Bromo-3-pyridinecarboxylic acid;5-Bromonicotinic acid;3-Carboxy-5-bromopyridine;NSC 9461;5-Bromopyridinyl-3-carboxylic acid;5-Bromo-3-pyridincarboxylic acid
Categories:
Biochemical Engineering > Amino Acids and Derivatives

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Description

Light yellow Cryst

5-Bromonicotinic acid Basic Attributes

Molecular Weight：

202.01

Exact Mass：

202.01

BRN：

115854

EC Number：

244-065-5

NSC Number：

9461

DSSTox ID：

DTXSID70174944

HScode：

29333999

Characteristics

PSA：

50.2

XLogP3：

1.1

Appearance：

White to yellow-gray or light brown Powder

Density：

1.8±0.1 g/cm3

Melting Point：

182-183 °C

Boiling Point：

328.5°C at 760 mmHg

Flash Point：

152.5±23.7 °C

Refractive Index：

1.617

Toxicity：

Peritoneal-mouse LD50: 462 mg/kg

Flammability characteristics：

Combustible; decomposed by heat to produce toxic nitrogen oxides and bromide fumes; reacts with oxidants

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-24/25

RTECS Number：

QT0868000

Marks：

Storage features：

Treasury is ventilated at low temperature and dry; stored separately from oxidants and food additives

Hazard note：

Irritant

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (99.3%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 143 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

highly toxic

Drug Information

MeSH Entry Terms：

5-bromo-3-pyridinecarboxylic acid

5-Bromonicotinic acid Use and Manufacturing

To a solution of methyl 5-bromonicotinate (500 mg, 2.3 mmol) in THF (5 ml) was added sodium hydroxide (iN aqueous solution) (5 ml, 2.3 mmol). The reaction stined at room temperature for 10 mm. The reaction was acidified to pH 6 with acetic acid, then extracted 3x with ethyl acetate. The combined organic layers were dried over magnesium sulfate, filtered, and concentrated to give the title compound as a white solid (153 mg, 33percent).Thionyl chloride (96.74 g, 58.9 [ML, ] 0. [813] mol) was added to 3-pyridinecarboxylic acid (also named nicotinic acid) (20 [G, ] 0.163 mol) and heated at reflux [(-80 C)] for 3 h. The thionyl chloride was then distilled off under reduced pressure. The resulting acid chloride was cooled to 0 [TO-5 C, ] and bromine (13 mL, 0.163 mol) was added. The reaction mixture was heated at [155 C] for 8-10 h, then cooled to room temperature and quenched with ice- cold water (200 mL) added dropwise, causing a white solid to form. The solid was collected using filtration and dried to provide the title compound (31.5 g, 94percent yield).5-Bromo-3-pyridinecarboxamide (0.2010 g, 1 mmol) wasdissolved in acetic acid (2 mL), and to the stirring solution was added amyl nitrite (0.40 mL, 3 mmol).The reaction was placed under N

Computed Properties

Molecular Weight:202.01
XLogP3:1.1
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

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Guide of 5-Bromonicotinic acid

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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5-Bromonicotinic acid

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