5-Chloro-3-methylbenzo[b]thiophene

C9H7ClSCAS 19404-18-3182.66 g/mol

Open in Covalent MOL file
SCl
Aryl halide

Properties

Molecular formula
C9H7ClS
Molar mass
182.66 g/mol
Exact mass
181.9957 Da
Boiling point
92–93 °C (at 0.3 Torr)
logP
3.86Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
19404-18-3
SMILES
Cc1csc2ccc(Cl)cc12
InChIKey
UWDQVEPXORTQFO-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3

Weigh it out

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

Names and synonyms

3 names
  • Benzo[b]thiophene, 5-chloro-3-methyl-
  • 5-Chloro-3-methylbenzothiophene
  • NSC 248678

Work with 5-Chloro-3-methylbenzo[b]thiophene

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

3,5-Dimethylthianaphthene1964-45-061 % similar 5-Fluoro-3-methyl-benzo[b]thiophene17514-63-558 % similar 3-(Bromomethyl)-5-chlorobenzo[B]thiophene1198-51-253 % similar (5-Chlorobenzo[b]thiophen-3-yl)methanamine71625-90-653 % similar 3-Methylbenzothiophene1455-18-152 % similar 5-Chlorobenzo[b]thiophene-3-acetonitrile23799-60-249 % similar 4-Chloro-1,2-dimethylbenzene615-60-147 % similar 5-Chlorobenzo[b]thiophene-3-acetic acid17266-30-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook