2,5-Dichlorobenzenethiol

C6H4Cl2SCAS 5858-18-4179.06 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
28 °C
Boiling point
132 °C (at 29 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 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5858-18-4
SMILES
Sc1cc(Cl)ccc1Cl
InChIKey
QIULLHZMZMGGFH-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

Weigh it out

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

Names and synonyms

4 names
  • Benzenethiol, 2,5-dichloro-
  • 2,5-Dichlorothiophenol
  • NSC 49350
  • 2,5-Dichlorobenzene-1-thiol

Work with 2,5-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

4-Chloro-1,3-benzenedithiol58593-78-560 % similar 1,2,4-Trichlorobenzene120-82-157 % similar 2,2',5,5'-Tetrachlorobiphenyl35693-99-354 % similar 2-Chlorobenzenethiol6320-03-254 % similar 2-Amino-4-chlorothiophenol1004-00-850 % similar 2,4,5-Trichlorobenzenethiol3773-14-650 % similar 2-Bromo-1,4-dichlorobenzene1435-50-348 % similar 2,5-Dichlorotoluene19398-61-948 % 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 3,4-Dichlorobenzenethiol5858-17-3

Elsewhere

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