Benzoyl 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
Hazards
Danger
- H301 Toxic if swallowed87.8% of notifiers
- H302 Harmful if swallowed10.2% of notifiers
- H312 Harmful in contact with skin10.2% of notifiers
- H317 May cause an allergic skin reaction85.7% of notifiers
- H318 Causes serious eye damage85.7% of notifiers
- H332 Harmful if inhaled10.2% of notifiers
Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P405, P501
Identifiers
CAS number
532-55-8SMILES
O=C(N=C=S)c1ccccc1InChIKey
CPEKAXYCDKETEN-UHFFFAOYSA-NInChI
InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5HWeigh 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
4-Chlorobenzoyl isothiocyanate16794-67-563 % similar
3-Chlorobenzoyl isothiocyanate66090-36-663 % similar
Benzoyl isocyanate4461-33-061 % similar
2-Chlorobenzoyl isothiocyanate5067-90-355 % similar
4-Nitrobenzoyl isothiocyanate28115-92-654 % similar
Phenyl isothiocyanate103-72-041 % similar
1,4-Diphenyl-2-butene-1,4-dione4070-75-141 % similar
Tetraphenylcyclopentadienone479-33-441 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.