3-Chlorobenzo[b]thiophene-2-carboxylic acid

C9H5ClO2SCAS 21211-22-3212.65 g/mol

Open in Covalent MOL file
OOHSCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H5ClO2S
Molar mass
212.65 g/mol
Exact mass
211.9699 Da
Melting point
263 °C
logP
3.25Crippen 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, 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
21211-22-3
SMILES
O=C(O)c1sc2ccccc2c1Cl
InChIKey
HJTMIYKPPPYDRJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)

Weigh it out

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

Names and synonyms

4 names
  • Benzo[b]thiophene-2-carboxylic acid, 3-chloro-
  • 3-Chlorobenzothiophene-2-carboxylic acid
  • NSC 206632
  • 3-Chloro-1-benzothiophene-2-carboxylic acid

Work with 3-Chlorobenzo[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

3-Chlorobenzo(b)thiophene-2-carbonyl chloride21815-91-864 % similar Methyl 3-chlorobenzo[B]thiophene-2-carboxylate21211-07-457 % similar 3-Chloro-1-benzothiophene-2-carbohydrazide62524-21-457 % similar Benzo(b)thiophene-3-carboxylic acid5381-25-946 % similar 4-Bromo-benzo[B]thiophene-2-carboxylic acid5194-37-645 % similar 1,4-Naphthalenedicarboxylic acid605-70-943 % similar 4-Chloronaphthalene-1-carboxylic acid1013-04-343 % similar Benzo[b]thiophene-2-carboxylic acid6314-28-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Chlorobenzo[b]thiophene-2-carboxylic acid90407-16-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook