4-Bromo-3-thiophenecarboxylic acid

C₅H₃BrO₂SCAS 16694-17-0207.04 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₅H₃BrO₂S
Molar mass: 207.04 g/mol
Exact mass: 205.9037 Da
Melting point: 150–152 °C
logP: 2.21Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

16694-17-0

SMILES

O=C(O)c1cscc1Br

InChIKey

APBIZVFQQBCAAT-UHFFFAOYSA-N

InChI

InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

3-Thiophenecarboxylic acid, 4-bromo-
3-Bromo-4-thiophenecarboxylic acid
4-Bromo-3-thenoic acid

Work with 4-Bromo-3-thiophenecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Thiophene-3,4-dicarboxylic acid4282-29-568 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-357 % similar 4-Methylthiophene-3-carboxylic acid78071-30-455 % similar 2-Bromobenzoic acid88-65-353 % similar 5-Bromonaphthalene-1-carboxylic acid16726-67-347 % similar 3-Bromo-2-chlorobenzoic acid56961-27-447 % similar Bromoterephthalic acid586-35-647 % similar 2,5-Dibromobenzoic acid610-71-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-3-thiophenecarboxylic acid100523-84-0 4-Bromo-2-thiophenecarboxylic acid16694-18-1 2-Bromo-3-thiophenecarboxylic acid24287-95-4 5-Bromothiophene-2-carboxylic acid7311-63-9 3-Bromothiophene-2-carboxylic acid7311-64-0

Elsewhere

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