Pentachlorobenzenethiol

C6HCl5SCAS 133-49-3282.38 g/mol

Open in Covalent MOL file
HSClClClClCl
Aryl halideThiol

Properties

Molecular formula
C6HCl5S
Molar mass
282.38 g/mol
Exact mass
279.8242 Da
Melting point
240 °C
Flash point
300 °C (closed cup)
logP
5.24Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
133-49-3
SMILES
Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey
LLMLGZUZTFMXSA-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

Weigh it out

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

Names and synonyms

8 names
  • Benzenethiol, 2,3,4,5,6-pentachloro-
  • Benzenethiol, pentachloro-
  • 2,3,4,5,6-Pentachlorobenzenethiol
  • RPA 6
  • Pentachlorothiophenol
  • AP
  • Struktol A 95
  • NSC 5578

Work with Pentachlorobenzenethiol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Pentachlorothiophenol zinc salt117-97-5Salt

Similar compounds

2,3,5,6-Tetrachloropyridine-4-thiol10351-06-153 % similar Hexachlorobenzene118-74-150 % similar Octachloronaphthalene2234-13-140 % similar 2,6-Dichlorobenzenethiol24966-39-035 % similar Tetrachlorocatechol1198-55-633 % similar Bis(2,3,4,5,6-pentachlorophenyl) disulfide22441-21-033 % similar Pentachloroaniline527-20-833 % similar Pentachlorophenol87-86-533 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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