3,5-Dichlorobenzenethiol

C6H4Cl2SCAS 17231-94-6179.06 g/mol

Open in Covalent MOL file
SHClCl
Aryl halideThiol

Properties

Molecular formula
C6H4Cl2S
Molar mass
179.06 g/mol
Exact mass
177.9411 Da
Melting point
63.5 °C
Boiling point
114 °C (at 8 Torr)
logP
3.28Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
17231-94-6
SMILES
Sc1cc(Cl)cc(Cl)c1
InChIKey
WRXIPCQPHZMXOO-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H

Weigh it out

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

Names and synonyms

3 names
  • Benzenethiol, 3,5-dichloro-
  • 3,5-Dichlorothiophenol
  • 3,5-Dichlorobenzene-1-thiol

Work with 3,5-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

1,3,5-Trichlorobenzene108-70-360 % similar 3-Chlorothiophenol2037-31-257 % similar 4-Chlorobenzenethiol106-54-750 % similar 6-Chloronaphthalene-2-thiol392330-26-644 % similar Bis(3,5-dichlorophenyl) disulfide137897-99-543 % similar 1,3-Dichloro-5-fluorobenzene1435-46-743 % similar Bromo-3,5-dichlorobenzene19752-55-743 % similar 1,3-Dichloro-5-iodobenzene3032-81-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dichlorobenzenethiol1122-41-4 2,3-Dichlorobenzenethiol17231-95-7 2,6-Dichlorobenzenethiol24966-39-0 3,4-Dichlorobenzenethiol5858-17-3 2,5-Dichlorobenzenethiol5858-18-4

Elsewhere

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