chempirical

Phenyl chlorothionoformate

C7H5ClOSCAS 1005-56-7172.63 g/mol

Open in Covalent MOL file
SClO

Properties

Molecular formula
C7H5ClOS
Molar mass
172.63 g/mol
Exact mass
171.9750 Da
Density
1.283 g/mL (at 15 °C)
Melting point
51 °C
Boiling point
100 °C (at 15 Torr)
logP
2.59Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1005-56-7
SMILES
S=C(Cl)Oc1ccccc1
InChIKey
KOSYAAIZOGNATQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H

Weigh it out

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

Names and synonyms

14 names · show all
  • Carbonochloridothioic acid, O-phenyl ester
  • Formic acid, chlorothio-, O-phenyl ester
  • O-Phenyl chlorothioformate
  • Phenoxythiocarbonyl chloride
  • Phenyl chlorothionocarbonate
  • Phenyl thiochloroformate
  • O-Phenyl carbonochloridothioate
  • O-Phenyl chlorothionoformate
  • Phenyl chlorothiocarbonate
  • Phenyl thionochloroformate
  • NSC 99103
  • Phenyl thioxochloroformate
  • O-Phenyl chlorothiocarbonate
  • Phenyl chloromethanethioate

Work with Phenyl chlorothionoformate

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

O-(4-Methylphenyl) carbonochloridothioate937-63-361 % similar Phenyl chloroformate1885-14-950 % similar O-(3,4,5-Trifluorophenyl) carbonochloridothioate959586-39-147 % similar Diphenyl carbonate102-09-044 % similar Phenyl acetate122-79-240 % similar 1,4-Diphenyl 1,4-benzenedicarboxylate1539-04-440 % similar Phenyl carbamate622-46-840 % similar Diphenyl phthalate84-62-840 % similar

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

Elsewhere

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