CAS 21190-87-4 6-Bromopyridine-2-carboxylic acid (HCID 593919)

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Basic information

CAS: 21190-87-4
Standard SMILES: O=C(O)c1cccc(Br)n1
InChIKey: XURXQNUIGWHWHU-UHFFFAOYSA-N
Molecular formula: C6H4BrNO2
Average molar mass: 202.01 g/mol
Monoisotopic mass: 200.94254047

Names & identifiers

Preferred name: 6-Bromopyridine-2-carboxylic acid
IUPAC: 6-bromopyridine-2-carboxylic acid
English name: 6-Bromopicolinic acid
Molecular formula: C6H4BrNO2
Molecular weight: 202.01

Names & synonyms

6-bromopyridine-2-carboxylic acidRefChem:541282628-217-16-Bromopicolinic acid21190-87-46-Bromo-2-pyridinecarboxylic acid2-Pyridinecarboxylic acid, 6-bromo-2-BROMO-6-PYRIDINECARBOXYLIC ACIDMFCD000931972-bromo pyridine-6-carboxylic acid6-Bromopyridine-2-carboxylicacid6-Bromo-picolinic acid

Show more names

2-Bromo pyridine-6-carboxilic acidRARECHEM AL BE 0899TIMTEC-BB SBB0035256-Bromopicolinicaci6-bromo 2-picolonic acid6-BROMOPICOLINIC ACID 98+%6-Bromo-2-pyridinecarboxyL2-BroMo-6-pyridinecorboxylc

6-bromo-2-carboxypyridine6-bromo-2-picolinic acidSCHEMBL4989AC-907/30003051CHEMBL1650603SCHEMBL299407846-Bromo-2-pyridinecarboxylicacidDTXSID90344021

Database identifiers

CAS: 21190-87-4
PubChem CID: 593919
DTXSID: DTXSID90344021
ChEMBL: CHEMBL1650603
EC Number: 628-217-1
Nikkaji: J99.656D

Properties

Computed structural properties

XLogP: 1.7
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: 192 · 192-194 °C(lit.)
Boiling point: 352.8 · 352.8±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: DMSO (Slightly), Methanol (Slightly)
pka: 3.25 · 3.25±0.10(Predicted)
form: Powder
color: Off-white to tan
InChI: InChI=1S/C6H4BrNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)
InChIKey: XURXQNUIGWHWHU-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC(Br)=CC=C1
CAS DataBase Reference: 21190 · 21190-87-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.