3-Bromofuran-2-carboxylic acid

HCID 605479CAS 14903-90-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1occc1Br
InChIKey: UZBGSJZFBUOJNE-UHFFFAOYSA-N
Molecular formula: C5H3BrO3
Average molar mass: 190.98 g/mol

Names & identifiers

Preferred name: 3-Bromofuran-2-carboxylic acid
IUPAC: 3-bromofuran-2-carboxylic acid
English name: 3-Bromofuran-2-carboxylic acid
Molecular formula: C5H3BrO3
Molecular weight: 190.98

Names & synonyms

3-bromofuran-2-carboxylic acid14903-90-33-Bromo-2-furoic acidFurancarboxylic acid, bromo-MFCD000927612-furancarboxylic acid, 3-bromo-3-bromofuran-2-carboxylicacidbromofuroic acid3-bromo-2-furancarboxylic acid34364-34-6AI-942/25121026SCHEMBL1254887

Show more names

3-bromo-2-furanoic acid2-Furancarboxylic acid,3-broMo-

3-bromo-furan-2-carboxylic acidPAA90390SBB065967AKOS012907124AB03324CS-W021884DS-5002AC-25745

Database identifiers

CAS: 14903-90-3
PubChem CID: 605479
EC Number: 181-879-9
Nikkaji: J94.972H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 125

Physicochemical properties

Melting point: 127 · 127-129 °C
Boiling point: 278 · 278.0±25.0 °C(Predicted)
Density: 1.891 · 1.891±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Chloroform, DCM, Ethyl Acetate
form: Solid
pka: 2.77 · 2.77±0.20(Predicted)
color: Light Brown
InChI: InChI=1S/C5H3BrO3/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey: UZBGSJZFBUOJNE-UHFFFAOYSA-N
SMILES: O1C=CC(Br)=C1C(O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
HS Code: 2932190090 · 2932190090

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2932190090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-36/37/39
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3-Bromo-2-furoic Acid is an intermediate in the synthesis of selective α4β2 nicotinic acetylcholine receptor agonists used for the treatment of cognitive disorders.