Methyl 2-bromopyridine-3-carboxylate

HCID 12349191

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Basic information

CAS: 52718-95-3
Standard SMILES: COC(=O)c1cccnc1Br
InChIKey: RAFFKXWNTXTTFO-UHFFFAOYSA-N
Molecular formula: C7H6BrNO2
Average molar mass: 216.03 g/mol
Monoisotopic mass: 214.95819053

Names & identifiers

Preferred name: Methyl 2-bromopyridine-3-carboxylate
IUPAC: methyl 2-bromopyridine-3-carboxylate
English name: Methyl 2-bromonicotinate
Molecular formula: C7H6BrNO2
Molecular weight: 216.03

Names & synonyms

52718-95-3Methyl 2-bromopyridine-3-carboxylateDTXSID70493142RefChem:354145DTXCID40443952801-154-9methyl 2-bromonicotinate2-Bromo-3-pyridinecarboxylic acid methyl ester3-Pyridinecarboxylic acid, 2-bromo-, methyl esterMFCD073679152-Bromonicotinic acid methyl estermethyl2-bromonicotinate

Show more names

Methyl2-Bromonicotinate>Methyl 2-bromopyridin-3-carboxylateMethyl 2-bromopyridine-3-carboxylate, 96%2-BROMO-3-PYRIDINE-3-CARBOXYLIC ACID METHYL ESTER

SCHEMBL1114362-BROMO-NICOTINIC ACID METHYL ESTERMETHYL 2-BROMO-3-PYRIDINECARBOXYLATE2-Bromopyridine-3-carboxylic Acid Methyl EsterAB31400GS-5009Methyl 2-bromopyridine-3-carboxylate, 97%CS-0096861

Database identifiers

CAS: 52718-95-3
PubChem CID: 12349191
DTXSID: DTXSID70493142
EC Number: 801-154-9
Nikkaji: J1.115.822F

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 32 · 32-37°C
Boiling point: 95 · 95-97 °C(Press: 1.4 Torr)
Density: 1.579 · 1.579±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to lump to clear liquid
pka: -1.25 · -1.25±0.10(Predicted)
color: White or Colorles to Yellow to Orange
InChI: 1S/C7H6BrNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3
InChIKey: RAFFKXWNTXTTFO-UHFFFAOYSA-N
SMILES: COC(=O)c1cccnc1Br
CAS DataBase Reference: 52718 · 52718-95-3
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338-P362+P364
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2933399990 · 2933399990
Storage Class: 13 · 13 - Non Combustible Solids

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.