3-Chlorothiophene-2-carboxylic acid

C5H3ClO2SCAS 59337-89-2162.59 g/mol

Open in Covalent MOL file
SClOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C5H3ClO2S
Molar mass
162.59 g/mol
Exact mass
161.9542 Da
logP
2.10Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
59337-89-2
SMILES
C1=CSC(=C1Cl)C(=O)O
InChIKey
BXEAAHIHFFIMIE-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)

Weigh it out

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Work with 3-Chlorothiophene-2-carboxylic 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

3-Chlorothiophene-2-carbonyl chloride86427-02-358 % similar 3-Methyl-2-thiophenecarboxylic acid23806-24-856 % similar 3-Fluoro-2-thiophenecarboxylic acid32431-84-856 % similar 3-Bromothiophene-2-carboxylic acid7311-64-056 % similar Methyl 3-chlorothiophene-2-carboxylate88105-17-351 % similar 2,6-Dichlorobenzoic acid50-30-648 % similar 3-Benzoyl-2-thiophenecarboxylic acid30006-03-247 % similar 2-Chlorobenzoic acid118-91-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-thiophenecarboxylic acid24065-33-6 5-Chlorothiophene-3-carboxylic acid36157-42-3

Elsewhere

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