Phenyl isocyanate
Properties
- Molecular formula
- C7H5NO
- Molar mass
- 119.12 g/mol
- Exact mass
- 119.0371 Da
- Density
- 1.0956 g/mL (at 19.6 °C)
- Melting point
- −30 °C
- Boiling point
- 158–168 °C
- Flash point
- 51 °C (closed cup)
- logP
- 1.65Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H226 Flammable liquid and vapor85.2% of notifiers
- H302 Harmful if swallowed90.5% of notifiers
- H314 Causes severe skin burns and eye damage89% of notifiers
- H317 May cause an allergic skin reaction93.1% of notifiers
- H318 Causes serious eye damage62.1% of notifiers
- H330 Fatal if inhaled90.5% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.4% of notifiers
- H335 May cause respiratory irritation67% of notifiers
- H400 Very toxic to aquatic life62.9% of notifiers
- H410 Very toxic to aquatic life with long lasting effects46% of notifiers
- H411 Toxic to aquatic life with long lasting effects18.2% of notifiers
Aggregated from 391 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P333+P317, P342+P316, P362+P364, P363, P370+P378, P391, P403, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
103-71-9SMILES
O=C=Nc1ccccc1InChIKey
DGTNSSLYPYDJGL-UHFFFAOYSA-NInChI
InChI=1S/C7H5NO/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, isocyanato-
- Isocyanic acid, phenyl ester
- Isocyanatobenzene
- Carbanil
- Mondur P
- Phenylcarbimide
- Phenyl carbonimide
- NSC 74454
Work with Phenyl isocyanate
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
p-Phenylene diisocyanate104-49-474 % similar
1,3-Diisocyanatobenzene123-61-571 % similar
4-Phenoxyphenyl isocyanate59377-19-465 % similar
3-Methylphenyl isocyanate621-29-462 % similar
4-Chlorophenyl isocyanate104-12-158 % similar
4-Isocyanatopyridine70067-45-758 % similar
3-Chlorophenyl isocyanate2909-38-858 % similar
3-Fluorophenyl isocyanate404-71-758 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds