5-Chlorobenzo[b]thiophene-3-acetonitrile

C₁₀H₆ClNSCAS 23799-60-2207.67 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₀H₆ClNS
Molar mass: 207.67 g/mol
Exact mass: 206.9909 Da
logP: 3.62Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H331 Toxic if inhaled20% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

23799-60-2

SMILES

N#CCc1csc2ccc(Cl)cc12

InChIKey

JTPXNKOVUOJIKL-UHFFFAOYSA-N

InChI

InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2

Weigh it out

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

Names and synonyms

4 names

Benzo[b]thiophene-3-acetonitrile, 5-chloro-
5-Chlorobenzothien-3-ylacetonitrile
2-(5-Chlorobenzo[b]thiophen-3-yl)acetonitrile
2-(5-Chloro-1-benzothiophen-3-yl)acetonitrile

Work with 5-Chlorobenzo[b]thiophene-3-acetonitrile

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-(Bromomethyl)-5-chlorobenzo[B]thiophene1198-51-261 % similar (5-Chlorobenzo[b]thiophen-3-yl)methanamine71625-90-661 % similar 2,4-Dichlorobenzeneacetonitrile6306-60-153 % similar 5-Chlorobenzo[b]thiophene-3-acetic acid17266-30-752 % similar 4-Chloro-2-fluorobenzeneacetonitrile75279-53-750 % similar 5-Chloro-3-methylbenzo[b]thiophene19404-18-349 % similar 3-Chlorobenzeneacetonitrile1529-41-547 % similar (4-Chlorophenyl)acetonitrile140-53-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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