chempirical

Chloromethyl phenyl sulphide

C7H7ClSCAS 7205-91-6158.64 g/mol

Open in Covalent MOL file
ClS
Alkyl halideSulfide

Properties

Molecular formula
C7H7ClS
Molar mass
158.64 g/mol
Exact mass
157.9957 Da
Boiling point
98 °C (at 12 Torr)
logP
2.98Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
7205-91-6
SMILES
ClCSc1ccccc1
InChIKey
LLSMWLJPWFSMCP-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2

Weigh it out

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Names and synonyms

11 names
  • [(Chloromethyl)thio]benzene
  • Benzene, [(chloromethyl)thio]-
  • Sulfide, chloromethyl phenyl
  • Chloromethyl phenyl sulfide
  • (Chloromethylthio)benzene
  • (Phenylthio)methyl chloride
  • Phenyl chloromethyl sulfide
  • Chloromethyl phenyl thioether
  • Chloro(phenylthio)methane
  • α-Chlorothioanisole
  • NSC 203003

Work with Chloromethyl phenyl sulphide

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

2-Chloroethyl phenyl sulfide5535-49-958 % similar 1,1′-[Methylenebis(thio)]bis[benzene]3561-67-957 % similar 1,1′-[1,2-Ethanediylbis(thio)]bis[benzene]622-20-857 % similar Ethyl phenyl sulfide622-38-850 % similar Benzyl phenyl sulfide831-91-450 % similar 2-(Phenylthio)acetonitrile5219-61-446 % similar 2-(Phenylthio)ethanol699-12-746 % similar S-Allylthiobenzene5296-64-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Chloro-4-(methylthio)benzene123-09-1 2-Chlorophenyl methyl sulfide17733-22-1 2-Chlorobenzyl mercaptan39718-00-8 1-Chloro-3-(methylthio)benzene4867-37-2 4-Chlorobenzyl mercaptan6258-66-8 p-Toluenesulfenyl chloride933-00-6

Elsewhere

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