Phenyl isothiocyanate
Properties
- Molecular formula
- C7H5NS
- Molar mass
- 135.18 g/mol
- Exact mass
- 135.0143 Da
- Density
- 1.13 g/mL
- Melting point
- −21 °C
- Boiling point
- 221 °C
- logP
- 2.42Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowed82.2% of notifiers
- H314 Causes severe skin burns and eye damage79.4% of notifiers
- H317 May cause an allergic skin reaction79% of notifiers
- H318 Causes serious eye damage54.7% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled76.2% of notifiers
- H341 Suspected of causing genetic defects54.2% of notifiers
- H361 Suspected of damaging fertility or the unborn child54.2% of notifiers
- H400 Very toxic to aquatic life21.5% of notifiers
- H410 Very toxic to aquatic life with long lasting effects24.3% of notifiers
Aggregated from 214 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P333+P317, P342+P316, P362+P364, P363, P391, P403, P405, P501
Identifiers
CAS number
103-72-0SMILES
S=C=Nc1ccccc1InChIKey
QKFJKGMPGYROCL-UHFFFAOYSA-NInChI
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- Benzene, isothiocyanato-
- Isothiocyanic acid, phenyl ester
- Isothiocyanatobenzene
- Phenyl mustard oil
- Thiocarbanil
- Phenyl thioisocyanate
- Benzene isothiocyanate
- NSC 5583
Reactions
Work with Phenyl 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
Bitoscanate4044-65-974 % similar
1-Isothiocyanato-4-phenoxybenzene3529-87-165 % similar
3-Methylphenyl isothiocyanate621-30-759 % similar
4-Cyanophenyl isothiocyanate2719-32-658 % similar
4-Isothiocyanatobenzenamine15191-25-056 % similar
4-Fluorophenyl isothiocyanate1544-68-956 % similar
4-Bromophenyl isothiocyanate1985-12-256 % similar
P-Tolyl isothiocyanate622-59-356 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds