chempirical

3-Thiophenecarboxylic acid

C5H4O2SCAS 88-13-1128.14 g/mol

Open in Covalent MOL file
OHOS
Carboxylic acid

Properties

Molecular formula
C5H4O2S
Molar mass
128.14 g/mol
Exact mass
127.9932 Da
Melting point
138 °C
logP
1.45Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 9 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
88-13-1
SMILES
O=C(O)c1ccsc1
InChIKey
YNVOMSDITJMNET-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

Weigh it out

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Names and synonyms

7 names
  • 3-Thenoic acid
  • β-Thiophenecarboxylic acid
  • β-Thiophenic acid
  • 3-Thienylcarboxylic acid
  • 3-Carboxythiophene
  • NSC 66314
  • Thiophene-3-carboxylic acid

Reactions

Work with 3-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

3-Acetylthiophene1468-83-357 % similar Terephthalic acid100-21-054 % similar 3-Thiophenecarbonyl chloride41507-35-152 % similar 3,4-Thiophenedicarboxylic acid4282-29-548 % similar Benzoic acid65-85-048 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-248 % similar Trimesic acid554-95-048 % similar Methyl 3-thiophenecarboxylate22913-26-447 % similar

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

Same formula

Thiophene-2-carboxylic acid527-72-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook