Phenethyl isocyanate
Properties
- Molecular formula
- C9H9NO
- Molar mass
- 147.18 g/mol
- Exact mass
- 147.0684 Da
- Density
- 1.0618 g/mL (at 20 °C)
- Boiling point
- 109–111 °C (at 13 Torr)
- logP
- 1.56Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Danger
- H302 Harmful if swallowedAcute toxicity, oral
- H314 Causes severe skin burns and eye damageSkin corrosion/irritation
- H317 May cause an allergic skin reactionSensitization, Skin
- H331 Toxic if inhaledAcute toxicity, inhalation
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaledSensitization, respiratory
- H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 615-024-00-2), via PubChem.
Precautionary statements
P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, P501
Identifiers
CAS number
1943-82-4SMILES
O=C=NCCc1ccccc1InChIKey
HACRKYQRZABURO-UHFFFAOYSA-NInChI
InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Benzene, (2-isocyanatoethyl)-
- Isocyanic acid, phenethyl ester
- Phenethyl alcohol, isocyanate
- (2-Isocyanatoethyl)benzene
- 2-Phenylethyl isocyanate
- β-Phenylethyl isocyanate
Work with Phenethyl isocyanate
Similar compounds
Benzyl isocyanate3173-56-665 % similar
Phenethyl isothiocyanate2257-09-257 % similar
m-Xylylene diisocyanate3634-83-152 % similar
Xylylene diisocyanate25854-16-450 % similar
3-Methylbenzyl isocyanate61924-25-247 % similar
3-Phenylpropyl isothiocyanate2627-27-245 % similar
Tetramethylene diisocyanate4538-37-844 % similar
Bibenzyl103-29-743 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.