5-Bromo-2-benzofurancarboxylic acid

HCID 735247

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Basic information

CAS: 10242-11-2
Standard SMILES: O=C(O)c1cc2cc(Br)ccc2o1
InChIKey: QKUWZCOVKRUXKX-UHFFFAOYSA-N
Molecular formula: C9H5BrO3
Average molar mass: 241.04 g/mol
Monoisotopic mass: 239.94220612

Names & identifiers

Preferred name: 5-Bromo-2-benzofurancarboxylic acid
IUPAC: 5-bromo-1-benzofuran-2-carboxylic acid
English name: 5-BROMO-1-BENZOFURAN-2-CARBOXYLIC ACID
Molecular formula: C9H5BrO3
Molecular weight: 241.04

Names & synonyms

5-BROMO-2-BENZOFURANCARBOXYLIC ACIDRefChem:5331065-Bromobenzofuran-2-carboxylic acid10242-11-25-bromo-1-benzofuran-2-carboxylic acidMFCD000939732-benzofurancarboxylic acid, 5-bromo-CHEMBL17389165-Bromo-benzofuran-2-carboxylic acid5-Bromobenzo[b]furan-2-carboxylic acidSCHEMBL2198563DTXSID20352750

Show more names

AURORA 22707ASISCHEM B50699BUTTPARK 34\07-74AKOS BBS-000079325-Bromo-2-carboxy-1-benzofuran5-Bromo-1-benzofurane-2-carboxylicacid

F3099-60125-Bromobenz5-Bromo-2-carboxybenzofuranSCHEMBL295231205-Bromobenzofuran-2-carboxylicacidSMSSF-0053446ALBB-024355BDBM50345231

Database identifiers

CAS: 10242-11-2
PubChem CID: 735247
DTXSID: DTXSID20352750
ChEMBL: CHEMBL1738916
EC Number: 640-308-8

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

Melting point: 257 °C · 257 °C
Boiling point: 370.9 · 370.9±22.0 °C(Predicted)
Density: 1.784 · 1.784±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
form: solid
pka: 2.93 · 2.93±0.30(Predicted)
color: Yellow
CAS DataBase Reference: 10242 · 10242-11-2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
HazardClass: IRRITANT
HS Code: 2932190090 · 2932190090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.