4-(Thiophen-2-yl)benzoic acid

C₁₁H₈O₂SCAS 29886-62-2204.24 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₁H₈O₂S
Molar mass: 204.24 g/mol
Exact mass: 204.0245 Da
logP: 3.11Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation95.6% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 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

29886-62-2

SMILES

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

InChIKey

CVDUBQJEQNRCIZ-UHFFFAOYSA-N

InChI

InChI=1S/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)

Weigh it out

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Names and synonyms

1 names

4-(2-Thienyl)benzoic acid

Work with 4-(Thiophen-2-yl)benzoic 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

[P-Terphenyl]-4,4''-dicarboxylic acid13653-84-459 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-259 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-256 % similar Terephthalic acid100-21-054 % similar [1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-253 % similar 4',4'',4''',4''''-(Ethene-1,1,2,2-tetrayl)tetrabiphenyl-4-carboxylic acid1610858-96-253 % similar 1,3,5-Tris(4-carboxyphenyl)benzene50446-44-153 % similar 4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid911818-75-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Phenylthiophene-2-carboxylic acid19163-24-7 3-(Thien-2-yl)benzoic acid29886-63-3

Elsewhere

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