2,4-Dichlorobenzenemethanethiol

C₇H₆Cl₂SCAS 59293-67-3193.08 g/mol

Open in Covalent MOL file

Aryl halide Thiol

Properties

Molecular formula: C₇H₆Cl₂S
Molar mass: 193.08 g/mol
Exact mass: 191.9567 Da
Boiling point: 151–152 °C (at 29 Torr)
logP: 3.42Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed83.3% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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, P301+P317, 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

59293-67-3

SMILES

SCc1ccc(Cl)cc1Cl

InChIKey

ZSPXTTVUJDSRNJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

Weigh it out

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

Names and synonyms

6 names

Benzenemethanethiol, 2,4-dichloro-
α-Toluenethiol, 2,4-dichloro-
2,4-Dichlorobenzyl mercaptan
2,4-Dichlorobenzyl thiol
(2,4-Dichlorophenyl)methanethiol
NSC 33218

Work with 2,4-Dichlorobenzenemethanethiol

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-Dichlorobenzyl chloride94-99-561 % similar 2-Chlorobenzyl mercaptan39718-00-859 % similar 2,4-Dichlorobenzyl alcohol1777-82-859 % similar 2,4-Dichlorobenzyl bromide20443-99-659 % similar 2,4-Dichlorobenzenemethanamine95-00-159 % similar 2,4-Dichlorophenethyl alcohol81156-68-555 % similar (2,4-Dichlorobenzyl)methylamine5013-77-453 % similar 2,4-Dichlorobenzeneacetonitrile6306-60-153 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dichlorothioanisole68121-46-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook