4-Chloro-1-benzothiophene

C₈H₅ClSCAS 66490-33-3168.64 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₈H₅ClS
Molar mass: 168.64 g/mol
Exact mass: 167.9800 Da
Melting point: 81–82 °C
Boiling point: 0.8 °C (at NaN Torr)
logP: 3.55Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

66490-33-3

SMILES

Clc1cccc2sccc12

InChIKey

YGYUMNQONHLLNC-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H

Weigh it out

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

Names and synonyms

3 names

4-Chlorobenzo[B]thiophene
Benzo[b]thiophene, 4-chloro-
4-Chlorobenzothiophene

Work with 4-Chloro-1-benzothiophene

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

4-Bromobenzo[b]thiophene5118-13-856 % similar 4-Hydroxybenzothiophene3610-02-454 % similar 4-Chlorothieno[3,2-c]pyridine27685-94-545 % similar 2,3-Dichlorothiophene17249-79-541 % similar 1-Chloronaphthalene90-13-141 % similar Benzothiophene95-15-841 % similar Thieno(3,2-b)thiophene251-41-239 % similar 1,2-Dichlorobenzene95-50-139 % similar

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

Same formula

5-Chlorobenzo(b)thiophene20532-33-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook