2-Bromo-3-thiophenecarboxylic acid

C₅H₃BrO₂SCAS 24287-95-4207.04 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: 178–179 °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 swallowed97.6% of notifiers
H317 May cause an allergic skin reaction95.2% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

24287-95-4

SMILES

O=C(O)c1ccsc1Br

InChIKey

RVSXMPCELBYUSF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

2 names

3-Thiophenecarboxylic acid, 2-bromo-
Thiophene-2-bromo-3-carboxylic acid

Work with 2-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

1,4,5,8-Naphthalenetetracarboxylic acid128-97-250 % similar Ethyl2-bromothiophene-3-carboxylate632325-50-949 % similar 2-Bromobenzoic acid88-65-347 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-345 % similar 2,5-Dibromothiophene-3,4-dicarboxylic acid190723-12-745 % similar Phthalic acid88-99-345 % similar 8-Bromo-1-naphthalenecarboxylic acid1729-99-344 % similar 4-Bromophthalic acid6968-28-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-3-thiophenecarboxylic acid100523-84-0 4-Bromo-3-thiophenecarboxylic acid16694-17-0 4-Bromo-2-thiophenecarboxylic acid16694-18-1 5-Bromothiophene-2-carboxylic acid7311-63-9 3-Bromothiophene-2-carboxylic acid7311-64-0

Elsewhere

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