chempirical

7-Chlorobenzo[B]thiophene-2-carboxylic acid

C9H5ClO2SCAS 90407-16-2212.65 g/mol

Open in Covalent MOL file
OOHClS
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H5ClO2S
Molar mass
212.65 g/mol
Exact mass
211.9699 Da
logP
3.25Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
90407-16-2
SMILES
O=C(O)c1cc2cccc(Cl)c2s1
InChIKey
AAXOHLXWCUMMQS-UHFFFAOYSA-N
InChI
InChI=1S/C9H5ClO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)

Weigh it out

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

Names and synonyms

3 names
  • Benzo[b]thiophene-2-carboxylic acid, 7-chloro-
  • 7-Chlorobenzothiophene-2-carboxylic acid
  • 7-Chloro-1-benzothiophene-2-carboxylic acid

Work with 7-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

Benzo[B]thiophene-2-carboxylic acid6314-28-958 % similar Thieno[2,3-B]pyridine-2-carboxylic acid59944-76-253 % similar Dithieno[3,2-B:2′,3′-D]thiophene-2,6-dicarboxylic acid502764-53-651 % similar 2,6-Dichlorobenzoic acid50-30-650 % similar 7-Chloro-1H-indole-2-carboxylic acid28899-75-446 % similar 2-Amino-3-chlorobenzoic acid6388-47-246 % similar 5-Chloro-2-thiophenecarboxylic acid24065-33-646 % similar 2,5-Thiophenedicarboxylic acid4282-31-945 % similar

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

Same formula

3-Chlorobenzo[B]thiophene-2-carboxylic acid21211-22-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook