CAS 433267-55-1 Ethyl 4-bromopyrrole-2-carboxylate (HCID 5324607)

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Basic information

CAS: 433267-55-1
Standard SMILES: CCOC(=O)c1cc(Br)c[nH]1
InChIKey: ZNKYCJKUHXQUJQ-UHFFFAOYSA-N
Molecular formula: C7H8BrNO2
Average molar mass: 218.05 g/mol
Monoisotopic mass: 216.9738406

Names & identifiers

Preferred name: Ethyl 4-bromopyrrole-2-carboxylate
IUPAC: ethyl 4-bromo-1H-pyrrole-2-carboxylate
English name: Ethyl 4-bromo-1H-pyrrole-2-carboxylate
Molecular formula: C7H8BrNO2
Molecular weight: 218.05

Names & synonyms

Ethyl 4-bromopyrrole-2-carboxylateRefChem:595361663-020-4Ethyl 4-bromo-1H-pyrrole-2-carboxylate433267-55-1MFCD062050714-BROMO-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTEREthyl4-bromo-1H-pyrrole-2-carboxylate4-bromo-2-carboethoxypyrroleSCHEMBL2544551DTXSID70415925ZNKYCJKUHXQUJQ-UHFFFAOYSA-N

Show more names

EOS-60603RARECHEM AL BI 1264Ethyl 4-bromopyrrole-2-carboxylate 97%1H-Pyrrole-2-carboxylic acid, 4-broMo-, ethyl esterENCHEM 4-BROMO-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER 433267-55-1

AKOS015834588AB23243CS-W009320GS-6277SY006963Ethyl 4-bromopyrrole-2-carboxylate, 97%DB-070425EN300-142489

Database identifiers

CAS: 433267-55-1
PubChem CID: 5324607
DTXSID: DTXSID70415925
EC Number: 663-020-4
Nikkaji: J1.852.169E

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 58 · 58-63°C
Boiling point: 301.7 · 301.7±22.0 °C(Predicted)
Density: 1.576 · 1.576±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Inert atmosphere,Room Temperature
form: solid
pka: 13.58 · 13.58±0.50(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C7H8BrNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3
InChIKey: ZNKYCJKUHXQUJQ-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc(Br)c[nH]1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338

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