Ethyl 5-bromopyridine-3-carboxylate

HCID 140785CAS 20986-40-7

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1cncc(Br)c1
InChIKey: PCPIANOJERKFJI-UHFFFAOYSA-N
Molecular formula: C8H8BrNO2
Average molar mass: 230.06 g/mol
Monoisotopic mass: 228.9738406

Names & identifiers

Preferred name: Ethyl 5-bromopyridine-3-carboxylate
IUPAC: ethyl 5-bromopyridine-3-carboxylate
English name: Ethyl 5-bromonicotinate
Molecular formula: C8H8BrNO2
Molecular weight: 230.06

Names & synonyms

ethyl 5-bromopyridine-3-carboxylateRefChem:595730674-614-8Ethyl 5-bromonicotinate20986-40-75-bromonicotinic acid ethyl ester3-PYRIDINECARBOXYLIC ACID, 5-BROMO-, ETHYL ESTER5-Bromo-3-pyridinecarboxylic Acid Ethyl EsterMFCD00040366Ethyl 5-Bromo-3-pyridinecarboxylateSCHEMBL158686HMS558M07

Show more names

AURORA KA-30285-BromonicotinateTIMTEC-BB SBB0058205-broMo-ethyl sMokeyl 5-broMonicotinateEthyl 5-bromonicotiteEthyl5-Bromonicotinate>Ethyl-5-Bromonicotinate98%Ethyl 5-bromonicotinate,99%

DTXSID101751975-bromo nicotinic acid ethyl esterSTK784022AKOS000265047AC-9471FS-2110SY014061ETHYL5-BROMONICOTINATE

Database identifiers

CAS: 20986-40-7
PubChem CID: 140785
DTXSID: DTXSID10175197
EC Number: 674-614-8
Nikkaji: J267.196D

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 39 · 39-42 °C
Boiling point: 86 · 86-92°C 0,5mm
Density: 1.501 · 1.501±0.06 g/cm3(Predicted)
Flash point: 86 · 86-92°C/0.5mm
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 0.94 · 0.94±0.20(Predicted)
form: solid
color: Red/brown
BRN: 131473 · 131473
InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
InChIKey: PCPIANOJERKFJI-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C=C1C(OCC)=O
CAS DataBase Reference: 20986 · 20986-40-7(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
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-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26-3637/39
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
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 46 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26-3637/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
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

UsesEthyl 5-bromonicotinate is used as a key starting material for the preparation of 5-bromonicotinic acid hydrazide via reaction with a hydrazine hydrate.