chempirical

Benzoyl isothiocyanate

C8H5NOSCAS 532-55-8163.19 g/mol

Open in Covalent MOL file
ONS
Isothiocyanate

Properties

Molecular formula
C8H5NOS
Molar mass
163.19 g/mol
Exact mass
163.0092 Da
Melting point
below 25 °C
Boiling point
135 °C
logP
1.93Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
532-55-8
SMILES
O=C(N=C=S)c1ccccc1
InChIKey
CPEKAXYCDKETEN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, anhydride with isothiocyanic acid
  • Isothiocyanic acid, anhydride with benzoic acid
  • Benzoylthiocarbimide
  • N-Benzoyl isothiocyanate
  • NSC 29259

Work with Benzoyl isothiocyanate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzoyl isocyanate4461-33-061 % similar Phenyl isothiocyanate103-72-041 % similar 1,4-Diphenyl-2-butene-1,4-dione4070-75-141 % similar trans-1,2-Dibenzoylethylene959-28-441 % similar 1,4-Dibenzoylbenzene3016-97-539 % similar Phenylglyoxal1074-12-039 % similar 3-Isothiocyanatobenzoic acid2131-63-738 % similar Isonitrosoacetophenone532-54-738 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook