5-Bromo-benzo(b)thiophene-2-carboxylic acid

HCID 737737CAS 7312-10-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cc2cc(Br)ccc2s1
InChIKey: ONNFNEFYXIPHCA-UHFFFAOYSA-N
Molecular formula: C9H5BrO2S
Average molar mass: 257.11 g/mol
Monoisotopic mass: 255.9193625

Names & identifiers

Preferred name: 5-Bromo-benzo(b)thiophene-2-carboxylic acid
IUPAC: 5-bromo-1-benzothiophene-2-carboxylic acid
English name: 5-Bromo-1-benzothiophene-2-carboxylic acid
Molecular formula: C9H5BrO2S
Molecular weight: 257.1

Names & synonyms

5-Bromo-benzo[b]thiophene-2-carboxylic acid5-Bromo-benzo(b)thiophene-2-carboxylic acidRefChem:533956692-275-45-bromo-1-benzothiophene-2-carboxylic acid7312-10-95-bromobenzo[b]thiophene-2-carboxylic acidMFCD01929338Benzo[b]thiophene-2-carboxylic acid, 5-bromo-5-bromobenzothiophene-2-carboxylic acidAN-278/13643032SCHEMBL700588

Show more names

5-bromo-1,3-benzothiazole-2-carboxylic acid5-Bromo-1-benzothiophene-2-carboxylic acid, 5-Bromo-2-carboxy-1-benzothiophene

SCHEMBL29481855DTXSID20353282ONNFNEFYXIPHCA-UHFFFAOYSA-NALBB-028243FD7313SBB053260AKOS005070291BP-13232

Database identifiers

CAS: 7312-10-9
PubChem CID: 737737
DTXSID: DTXSID20353282
EC Number: 692-275-4

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 222

Physicochemical properties

Melting point: 230 · 230-234°C
Boiling point: 429.7 · 429.7±25.0 °C(Predicted)
Density: 1.813 · 1.813±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 3.29 · 3.29±0.30(Predicted)
form: powder
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.