3-Bromoisonicotinic acid

HCID 817972CAS 13959-02-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccncc1Br
InChIKey: AVXWWBFBRTXBRM-UHFFFAOYSA-N
Molecular formula: C6H4BrNO2
Average molar mass: 202.01 g/mol
Monoisotopic mass: 200.94254047

Names & identifiers

Preferred name: 3-Bromoisonicotinic acid
IUPAC: 3-bromopyridine-4-carboxylic acid
English name: 3-Bromoisonicotinic acid
Molecular formula: C6H4BrNO2
Molecular weight: 202.01

Names & synonyms

3-bromoisonicotinic acid13959-02-93-bromopyridine-4-carboxylic acidDTXSID60355886RefChem:499350DTXCID70306945675-789-33-Bromo-4-pyridinecarboxylic acid4-PYRIDINECARBOXYLIC ACID, 3-BROMO-3-Bromo-isonicotinic acidMFCD000409443-Bromoisonicotinicacid

Show more names

IFLAB-BB F1957-0038Dry Vitamin E Acetate3-Bromoisonicotinicaci-Bromoisonicotinic acid(2-azanylphenyl)methanol3-Bromopyridine-4-carboxyL3-BroMo-4-carboxy-pyridine

5-bromoisonicotinic acidSCHEMBL480991HMS1655D02NA-0700EN300-83251AC-907/30003054F1957-00383-Bromo-4-py

Database identifiers

CAS: 13959-02-9
PubChem CID: 817972
DTXSID: DTXSID60355886
EC Number: 675-789-3

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 237 · 237-238
Boiling point: 403.1 · 403.1±30.0 °C(Predicted)
Density: 1.813 · 1.813±0.06 g/cm3(Predicted)
Flash point: 197 · 197.
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 0.6 · 0.60±0.10(Predicted)
form: solid
color: Off-white
InChI: InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: AVXWWBFBRTXBRM-UHFFFAOYSA-N
SMILES: C1=NC=CC(C(O)=O)=C1Br
CAS DataBase Reference: 13959 · 13959-02-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-22
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (87%)

Safety data

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-22
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Bromoisonicotinic acid, as the most important intermediate in isonicotinic acid derivatives, is mainly used in the manufacture of anti-tuberculosis drugs, but also in the synthesis of amides, hydrazides, esters and other derivatives.