2,4,5-Trichlorobenzenethiol

C₆H₃Cl₃SCAS 3773-14-6213.50 g/mol

Open in Covalent MOL file

Aryl halide Thiol

Properties

Molecular formula: C₆H₃Cl₃S
Molar mass: 213.50 g/mol
Exact mass: 211.9021 Da
Melting point: 118–120 °C
Boiling point: 140–141 °C (at 13 Torr)
logP: 3.94Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation97.7% of notifiers
H413 May cause long lasting harmful effects to aquatic life88.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3773-14-6

SMILES

Sc1cc(Cl)c(Cl)cc1Cl

InChIKey

JARIALSGFXECCH-UHFFFAOYSA-N

InChI

InChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

Weigh it out

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

Names and synonyms

6 names

Benzenethiol, 2,4,5-trichloro-
Renacite II
2,4,5-Trichlorothiophenol
2,4,5-Trichlorophenylmercaptan
NSC 41933
2,4,5-Trichlorobenzene-1-thiol

Work with 2,4,5-Trichlorobenzenethiol

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

1,2,4,5-Tetrachlorobenzene95-94-356 % similar 2,4-Dichlorobenzenethiol1122-41-450 % similar 2,5-Dichlorobenzenethiol5858-18-450 % similar 4-Chloro-1,3-benzenedithiol58593-78-550 % similar 2-Chlorobenzenethiol6320-03-250 % similar 2-Chloro-4-fluorothiophenol175277-99-346 % similar 2,3-Dichlorobenzenethiol17231-95-746 % similar 3,4-Dichlorobenzenethiol5858-17-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook