3-Isocyanatobenzonitrile
Properties
- Molecular formula
- C8H4N2O
- Molar mass
- 144.13 g/mol
- Exact mass
- 144.0324 Da
- logP
- 1.53Crippen estimate
- Polar surface area
- 53.2 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed90.9% of notifiers
- H312 Harmful in contact with skin90.9% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled90.9% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled11.4% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
16413-26-6SMILES
C1=CC(=CC(=C1)N=C=O)C#NInChIKey
NZHPVPMRNASEQK-UHFFFAOYSA-NInChI
InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- 3-Cyanophenyl isocyanate
Work with 3-Isocyanatobenzonitrile
Similar compounds
3-Isothiocyanatobenzonitrile3125-78-866 % similar
1,3-Diisocyanatobenzene123-61-563 % similar
Phenyl isocyanate103-71-957 % similar
Isophthalonitrile626-17-556 % similar
3-Chlorophenyl isocyanate2909-38-853 % similar
3-Fluorophenyl isocyanate404-71-753 % similar
2-Naphthyl isocyanate2243-54-152 % similar
3-Bromophenyl isocyanate23138-55-852 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds