Methyl 5-bromopyridine-2-carboxylate

HCID 7016458

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Basic information

CAS: 29682-15-3
Standard SMILES: COC(=O)c1ccc(Br)cn1
InChIKey: JEURNBCYNWNADN-UHFFFAOYSA-N
Molecular formula: C7H6BrNO2
Average molar mass: 216.03 g/mol
Monoisotopic mass: 214.95819053

Names & identifiers

Preferred name: Methyl 5-bromopyridine-2-carboxylate
IUPAC: methyl 5-bromopyridine-2-carboxylate
English name: 5-BROMOPYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
Molecular formula: C7H6BrNO2
Molecular weight: 216.03

Names & synonyms

Methyl 5-bromopyridine-2-carboxylate2-Pyridinecarboxylic acid, 5-bromo-, methyl esterRefChem:816987681-695-329682-15-3methyl 5-bromopicolinate5-Bromopyridine-2-carboxylic acid methyl esterMFCD04112493SCHEMBL109364METHYL 5-BROMO-2-PYRIDINECARBOXYLATEJEURNBCYNWNADN-UHFFFAOYSA-5-Bromopicolinic Acid Methyl Ester

Show more names

5-Bromopyridine-2-carboxyLMethyl-5-Bromopyridine-2-CarboxlateMethyl 5-Bromopyridine-2-carboxylate >Methyl 5-bromopyridine-2-carboxylate, 98+%Methyl 5-BroMopyridine-2-carboxylate, 97+%5-bromopyridine-2-carboxylate methyl ester

M26145-bromo-pyridine-2-carboxylic acid methyl esterZ1065600802BCP27507methyl5-bromopicolinateFT-06477855-bromo-2-pyridinecarboxylic acid methyl esterorb2940132

Database identifiers

CAS: 29682-15-3
PubChem CID: 7016458
DTXSID: DTXSID20426844
ChEMBL: CHEMBL4071031
EC Number: 681-695-3
Nikkaji: J1.495.364G

Properties

Computed structural properties

XLogP: 1.1
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: 101 · 101-103°C
Boiling point: 290.9 · 290.9±20.0 °C(Predicted)
Density: 1.579 · 1.579±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: -0.67 · -0.67±0.10(Predicted)
color: White to Almost white
Water Solubility: Soluble in water.
InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
InChIKey: JEURNBCYNWNADN-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C(Br)C=C1
CAS DataBase Reference: 29682 · 29682-15-3(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 26 · 26-37
WGK Germany: 3 · WGK 3
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - 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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.