CAS 30766-11-1 5-Bromopyridine-2-carboxylic acid (HCID 608544)

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Basic information

CAS: 30766-11-1
Standard SMILES: O=C(O)c1ccc(Br)cn1
InChIKey: MNNQIBXLAHVDDL-UHFFFAOYSA-N
Molecular formula: C6H4BrNO2
Average molar mass: 202.01 g/mol
Monoisotopic mass: 200.94254

Names & identifiers

Preferred name: 5-Bromopyridine-2-carboxylic acid
IUPAC: 5-bromopyridine-2-carboxylic acid
English name: 5-Bromo-2-pyridinecarboxylic Acid
Molecular formula: C6H4BrNO2
Molecular weight: 202.01

Names & synonyms

5-bromopyridine-2-carboxylic acid30766-11-1DTXSID60345989RefChem:302074DTXCID30297062640-263-45-Bromopicolinic Acid5-Bromo-2-pyridinecarboxylic acid2-pyridinecarboxylic acid, 5-bromo-MFCD002341495-bromo-2-carboxypyridine5-Bromo-pyridine-2-carboxylic acid

Show more names

METHYL 5-BROMOPICOLINATE5-BROMOPYRIDINE-2-CARBOXYLIC ACID METHYL ESTER5-bromoisonicotinic acid5-bromo-2-picolonic acid5-bromopyridine-2-carboxylate5-Bromopyridine-2-carboxylicaci5-bromo-2-pyridinecarboxlic acid5-bromo-2-pyridine carboxlic acid

5-bromopicolic acid5-BromopicolinicAcid5-bromo picolinic acid5-bromo-2-picolinic acid5-bromo-2-carboxy pyridineAC-907/25004491MLS000685988SCHEMBL157288

Database identifiers

CAS: 30766-11-1
PubChem CID: 608544
DTXSID: DTXSID60345989
ChEMBL: CHEMBL1543498
EC Number: 640-263-4
Nikkaji: J2.651.220D

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: 173 · 173-175°C
Boiling point: 319.5 · 319.5±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: Soluble in methanol.
form: Powder
pka: 3.41 · 3.41±0.10(Predicted)
color: White to off-white
InChI: InChI=1S/C6H4BrNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10)
InChIKey: MNNQIBXLAHVDDL-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=C(Br)C=C1
CAS DataBase Reference: 30766 · 30766-11-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (88.9%)

Safety data

hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36-26-37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses5-Bromopyridine-2-carboxylic acid is used as a pharmaceutical intermediate. Store in cool, dry place in a well sealed container. Store away from oxidizing agents.

Uses5-Bromopyridine-2-carboxylic acid is used as a pharmaceutical intermediate.