2-Chlorobenzyl mercaptan

C₇H₇ClSCAS 39718-00-8158.64 g/mol

Open in Covalent MOL file

Aryl halide Thiol

Properties

Molecular formula: C₇H₇ClS
Molar mass: 158.64 g/mol
Exact mass: 157.9957 Da
Boiling point: 120–121 °C (at 25 Torr)
logP: 2.77Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled13% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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, P316, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

39718-00-8

SMILES

SCc1ccccc1Cl

InChIKey

WWFIIZLHSNBNTC-UHFFFAOYSA-N

InChI

InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

Weigh it out

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

Names and synonyms

7 names

Benzenemethanethiol, 2-chloro-
2-Chlorobenzenemethanethiol
(2-Chlorophenyl)methanethiol
o-Chlorobenzyl mercaptan
2-Chlorotoluene-α-thiol
(o-Chlorophenyl)methanethiol
o-Chlorobenzylthiol

Work with 2-Chlorobenzyl mercaptan

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

2,4-Dichlorobenzenemethanethiol59293-67-359 % similar 2-Chlorobenzyl chloride611-19-856 % similar 2-Chlorobenzyl alcohol17849-38-654 % similar 2-Chlorobenzyl bromide611-17-654 % similar 1-Chloro-2-ethylbenzene89-96-354 % similar 2-Chlorobenzylamine89-97-454 % similar 2-(2-Chlorophenyl)ethylamine13078-80-350 % similar 2-Bromobenzyl mercaptan143888-85-150 % similar

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

Same formula

1-Chloro-4-(methylthio)benzene123-09-1 2-Chlorophenyl methyl sulfide17733-22-1 1-Chloro-3-(methylthio)benzene4867-37-2 4-Chlorobenzyl mercaptan6258-66-8 Chloromethyl phenyl sulphide7205-91-6 p-Toluenesulfenyl chloride933-00-6

Elsewhere

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