3,4-Dichlorobenzenethiol

C₆H₄Cl₂SCAS 5858-17-3179.06 g/mol

Open in Covalent MOL file

Aryl halide Thiol

Properties

Molecular formula: C₆H₄Cl₂S
Molar mass: 179.06 g/mol
Exact mass: 177.9411 Da
Boiling point: 76–78 °C (at 0.25 Torr)
logP: 3.28Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed97.9% of notifiers
H315 Causes skin irritation97.9% of notifiers
H318 Causes serious eye damage83.3% of notifiers
H319 Causes serious eye irritation14.6% of notifiers
H335 May cause respiratory irritation95.8% of notifiers

Aggregated from 48 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5858-17-3

SMILES

Sc1ccc(Cl)c(Cl)c1

InChIKey

HNJZDPKMMZXSKT-UHFFFAOYSA-N

InChI

InChI=1S/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

Weigh it out

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

Names and synonyms

4 names

Benzenethiol, 3,4-dichloro-
3,4-Dichlorophenyl mercaptan
3,4-Dichlorothiophenol
3,4-Dichlorobenzene-1-thiol

Work with 3,4-Dichlorobenzenethiol

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-Chloro-1,3-benzenedithiol58593-78-565 % similar 3-Chloro-4-fluorobenzenethiol60811-23-660 % similar 1,2,4-Trichlorobenzene120-82-148 % similar 1,3-Benzenedithiol626-04-048 % similar 3,4-Dichlorotoluene95-75-046 % similar 1,2-Dichlorobenzene95-50-145 % similar 6-Chloronaphthalene-2-thiol392330-26-644 % similar 1,2-Dichloro-4-fluorobenzene1435-49-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dichlorobenzenethiol1122-41-4 3,5-Dichlorobenzenethiol17231-94-6 2,3-Dichlorobenzenethiol17231-95-7 2,6-Dichlorobenzenethiol24966-39-0 2,5-Dichlorobenzenethiol5858-18-4

Elsewhere

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