5-Chlorothiophene-3-carboxylic acid

C₅H₃ClO₂SCAS 36157-42-3162.59 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic 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 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
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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

36157-42-3

SMILES

C1=C(SC=C1C(=O)O)Cl

InChIKey

POVPYUUZOZBLOH-UHFFFAOYSA-N

InChI

InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)

Weigh it out

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

Work with 5-Chlorothiophene-3-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

5-Bromo-3-thiophenecarboxylic acid100523-84-055 % similar 3,5-Dichlorobenzoic acid51-36-550 % similar Trimesic acid554-95-050 % similar Isophthalic acid121-91-548 % similar 5-Nitrothiophene-3-carboxylic acid40357-96-847 % similar 2,5-Dichloro-3-thiophenecarboxylic acid36157-41-247 % similar 3,4,5-Trichlorobenzoic acid51-39-847 % similar 2,6-Dichloroisonicotinic acid5398-44-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-thiophenecarboxylic acid24065-33-6 3-Chlorothiophene-2-carboxylic acid59337-89-2

Elsewhere

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