3-(Thien-2-yl)benzoic acid

C₁₁H₈O₂SCAS 29886-63-3204.24 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 swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

29886-63-3

SMILES

O=C(O)c1cccc(-c2cccs2)c1

InChIKey

SEIZFGIUKSSIJJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzoic acid, 3-(2-thienyl)-
Benzoic acid, m-2-thienyl-
3-(2-Thienyl)benzoic acid
3-Thiophen-2-yl-benzoic acid
3-Thiophen-2-ylbenzoic acid

Work with 3-(Thien-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

[1,1′-Biphenyl]-3-carboxylic acid716-76-760 % similar Isophthalic acid121-91-556 % similar 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid168619-04-355 % similar 3′-Chloro[1,1′-biphenyl]-3-carboxylic acid168619-06-555 % similar 3'-Methyl-biphenyl-3-carboxylic acid158619-46-654 % similar 4'-Chloro-biphenyl-3-carboxylic acid4655-10-154 % similar 4′-Fluoro[1,1′-biphenyl]-3-carboxylic acid10540-39-353 % similar 4'-Methylbiphenyl-3-carboxylic acid147404-69-153 % similar

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

Same formula

5-Phenylthiophene-2-carboxylic acid19163-24-7 4-(Thiophen-2-yl)benzoic acid29886-62-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook