chempirical

5-Phenylthiophene-2-carboxylic acid

C11H8O2SCAS 19163-24-7204.24 g/mol

Open in Covalent MOL file
SOOH
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 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
19163-24-7
SMILES
C1=CC=C(C=C1)C2=CC=C(S2)C(=O)O
InChIKey
QGMFBCDNJUZQBZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)

Weigh it out

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Names and synonyms

1 names
  • 5-Phenyl-2-thiophenecarboxylic acid

Work with 5-Phenylthiophene-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

2,5-Thiophenedicarboxylic acid4282-31-961 % similar 5-(2-Pyridyl)thiophene-2-carboxylic acid119082-97-259 % similar 5-Methyl-2-thiophenecarboxylic acid1918-79-250 % similar 5-Chloro-2-thiophenecarboxylic acid24065-33-650 % similar 5-Fluorothiophene-2-carboxylic acid4377-58-650 % similar 5-Bromo-2-thiophenecarboxylic acid7311-63-950 % similar 5-Acetyl-2-thiophenecarboxylic acid4066-41-549 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-248 % similar

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

Same formula

4-(Thiophen-2-yl)benzoic acid29886-62-2 3-(Thien-2-yl)benzoic acid29886-63-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook