6-Bromo-1-benzofuran-2-carboxylic acid

HCID 1474471CAS 439107-94-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cc2ccc(Br)cc2o1
InChIKey: ULBSHNJYWRMJRZ-UHFFFAOYSA-N
Molecular formula: C9H5BrO3
Average molar mass: 241.04 g/mol
Monoisotopic mass: 239.94220612

Names & identifiers

Preferred name: 6-Bromo-1-benzofuran-2-carboxylic acid
IUPAC: 6-bromo-1-benzofuran-2-carboxylic acid
English name: 6-Bromo-1-benzofuran-2-carboxylic acid
Molecular formula: C9H5BrO3
Molecular weight: 241.04

Names & synonyms

6-bromo-1-benzofuran-2-carboxylic acidRefChem:540548830-951-46-Bromobenzofuran-2-carboxylic acid439107-94-5MFCD030129136-BROMO-2-BENZOFURANCARBOXYLIC ACIDBionet2_0012462-BENZOFURANCARBOXYLIC ACID, 6-BROMO-2-Benzofurancarboxylic acid,6-bromo-6-Bromobenzofuran-2-carboxylicacid6-Bromobenzofuran-2-carboxyli

Show more names

SCHEMBL2197426DTXSID70363053ULBSHNJYWRMJRZ-UHFFFAOYSA-NHMS1367I14AKOS016007146DP-0001MB02552AC-27183

Database identifiers

CAS: 439107-94-5
PubChem CID: 1474471
DTXSID: DTXSID70363053
EC Number: 830-951-4

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 219

Physicochemical properties

storage temp.: 2 · 2-8°C
Appearance: Light yellow to light brown Solid
InChI: InChI=1S/C9H5BrO3/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
InChIKey: ULBSHNJYWRMJRZ-UHFFFAOYSA-N
SMILES: O1C2=CC(Br)=CC=C2C=C1C(O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2932990090 · 2932990090

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: 2932990090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313