4-Bromo-3-thenoic acid

HCID 85546CAS 16694-17-0

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Basic information

Standard SMILES: O=C(O)c1cscc1Br
InChIKey: APBIZVFQQBCAAT-UHFFFAOYSA-N
Molecular formula: C5H3BrO2S
Average molar mass: 207.05 g/mol
Monoisotopic mass: 205.90371244

Names & identifiers

Preferred name: 4-Bromo-3-thenoic acid
IUPAC: 4-bromothiophene-3-carboxylic acid
English name: 4-Bromothiophene-3-carboxylic acid
Molecular formula: C5H3BrO2S
Molecular weight: 207.05

Names & synonyms

4-Bromo-3-thenoic acid3-Thiophenecarboxylic acid, 4-bromo-4-Bromo-3-thiophenecarboxylic acidFX6W43FRG74-bromothiophen-3-carboxylic acidEINECS 240-739-8DTXSID50168205RefChem:98136DTXCID3090696240-739-84-bromothiophene-3-carboxylic acid16694-17-0

Show more names

4-Bromo-3-carboxythiophene4-Bromothiophenecarboxylicacid4-Bromo-3-thiophenecarboxylicacid3-Bromo-4-thiophenecarboxylic acid4-Bromothiophene-3-carvoxylic acid4-Bromo-3-thiophenecarboxylic acid 97%

MFCD012330204-Bromo-thiophene-3-carboxylic acid4-bromothiophene-3-carboxylicacidUNII-FX6W43FRG7SCHEMBL2778839CS-D01184-bromo-3-thiophene-carboxylic acid4-bromo-thiophene 3-carboxylic acid

Database identifiers

CAS: 16694-17-0
PubChem CID: 85546
DTXSID: DTXSID50168205
UNII: FX6W43FRG7
EC Number: 240-739-8
Nikkaji: J236.821H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 157 · 157-159℃
Boiling point: 318 · 318.0±27.0 °C(Predicted)
Density: 1.923 · 1.923±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: 3.63 · 3.63±0.20(Predicted)
color: Off-white/faint brown
InChI: InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
InChIKey: APBIZVFQQBCAAT-UHFFFAOYSA-N
SMILES: C1SC=C(Br)C=1C(O)=O
FDA UNII: 6 W43FRG7 · FX6W43FRG7
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 210 · P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501
Hazard Codes: Xi
WGK Germany: 2 · 2
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 2
hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501