4-Bromopyridine-2-carboxylic acid

HCID 735150

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Basic information

CAS: 30766-03-1
Standard SMILES: O=C(O)c1cc(Br)ccn1
InChIKey: RPHHYRNGCJYQSP-UHFFFAOYSA-N
Molecular formula: C6H4BrNO2
Average molar mass: 202.01 g/mol
Monoisotopic mass: 200.94254047

Names & identifiers

Preferred name: 4-Bromopyridine-2-carboxylic acid
IUPAC: 4-bromopyridine-2-carboxylic acid
English name: 4-Bromopyridine-2-carboxylic acid
Molecular formula: C6H4BrNO2
Molecular weight: 202.01

Names & synonyms

4-bromopyridine-2-carboxylic acid30766-03-1DTXSID30352741RefChem:291142DTXCID00303806676-387-04-Bromopicolinic acid4-Bromo-2-pyridinecarboxylic acid2-Pyridinecarboxylic acid, 4-bromo-4-Bromo-pyridine-2-carboxylic acidMFCD03426665F1926-0016

Show more names

4-broMopyriMidine-2-carboxylic acidAURORA 23242AKOS BBS-00005794IFLAB-BB F1926-0016OTAVA-BB BB70175200504-Bromopicolinic acid 97%Bromopyridinecarboxylicacid4-BroMopicolinic Acid, 95+%4-BroMopyridine-2-carboxy...

SMSSF-00441224-BromopicolinicacidAF-399/41061033MLS000685975SCHEMBL100727orb2940385CHEMBL1472469RPHHYRNGCJYQSP-UHFFFAOYSA-N

Database identifiers

CAS: 30766-03-1
PubChem CID: 735150
DTXSID: DTXSID30352741
ChEMBL: CHEMBL1472469
EC Number: 676-387-0

Properties

Computed structural properties

XLogP: 1.4
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: 172 · 172-174
Boiling point: 347.8 · 347.8±27.0 °C(Predicted)
Density: 1.813 · 1.813±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Sparingly Soluble in DMSO, Methanol, Water
pka: 3.25 · 3.25±0.10(Predicted)
form: Solid
color: Off-White
Water Solubility: Sparingly soluble in dimethyl sulfoxide , methanol and water.
InChI: InChI=1S/C6H4BrNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
InChIKey: RPHHYRNGCJYQSP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=CC(Br)=C1
CAS DataBase Reference: 30766 · 30766-03-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 24 · 24/25-36/37
HazardClass: IRRITANT
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 6 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 (16.7%)

Safety data

hs_code: 29339900
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36/37
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a