chempirical

Benzo[b]thiophene-2-carboxylic acid

C9H6O2SCAS 6314-28-9178.20 g/mol

Open in Covalent MOL file
OOHS
Carboxylic acid

Properties

Molecular formula
C9H6O2S
Molar mass
178.20 g/mol
Exact mass
178.0089 Da
Melting point
114 °C
logP
2.60Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
6314-28-9
SMILES
O=C(O)c1cc2ccccc2s1
InChIKey
DYSJMQABFPKAQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

Weigh it out

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

Names and synonyms

11 names
  • BL 5583
  • Thionaphthene-2-carboxylic acid
  • Benzothiofuran-2-carboxylic acid
  • Benzothiophene-2-carboxylic acid
  • 2-Carboxybenzothiophene
  • 2-Benzo[b]thiophenecarboxylic acid
  • NSC 112990
  • NSC 40258
  • 1-Benzothiophene-2-carboxylic acid
  • Thianaphthene-2-carboxylic acid
  • Benzo(b)thiophene-2-carboxylic acid

Work with Benzo[b]thiophene-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

6-Bromobenzo[b]thiophene-2-carboxylic acid19075-58-261 % similar 5-Fluorobenzo[b]thiophene-2-carboxylic acid70060-13-861 % similar 2-Acetylbenzothiophene22720-75-859 % similar Benzo[B]thiophene-2-carbonyl chloride39827-11-759 % similar Thianaphthene-2-carboxamide6314-42-759 % similar 7-Chlorobenzo[b]thiophene-2-carboxylic acid90407-16-258 % similar 4-Bromo-benzo[B]thiophene-2-carboxylic acid5194-37-657 % similar Thieno(2,3-b)pyridine-2-carboxylic acid59944-76-257 % similar

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

Same formula

Benzo(b)thiophene-3-carboxylic acid5381-25-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook