3-Benzoyl-2-thiophenecarboxylic acid

C₁₂H₈O₃SCAS 30006-03-2232.25 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₂H₈O₃S
Molar mass: 232.25 g/mol
Exact mass: 232.0194 Da
logP: 2.68Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 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

30006-03-2

SMILES

C1=CC=C(C=C1)C(=O)C2=C(SC=C2)C(=O)O

InChIKey

ZKHLBCVFVQJMBT-UHFFFAOYSA-N

InChI

InChI=1S/C12H8O3S/c13-10(8-4-2-1-3-5-8)9-6-7-16-11(9)12(14)15/h1-7H,(H,14,15)

Weigh it out

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

Work with 3-Benzoyl-2-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

2-Benzoylbenzoic acid85-52-960 % similar 4-Benzoylbenzoic acid611-95-054 % similar Benzo[1,2-B:4,5-B']dithiophene-4,8-dione32281-36-052 % similar 3-Benzoylbenzoic acid579-18-050 % similar 2-Hydroxybenzophenone117-99-749 % similar 1,2-Dibenzoylbenzene1159-86-048 % similar Benzoic acid65-85-048 % similar 3-Methyl-2-thiophenecarboxylic acid23806-24-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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