Allyl isocyanate
Properties
- Molecular formula
- C4H5NO
- Molar mass
- 83.09 g/mol
- Exact mass
- 83.0371 Da
- Boiling point
- 87–89 °C
- logP
- 0.51Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H226 Flammable liquid and vapor90.9% of notifiers
- H301 Toxic if swallowed100% of notifiers
- H311 Toxic in contact with skin90.9% of notifiers
- H315 Causes skin irritation90.9% of notifiers
- H317 May cause an allergic skin reaction90.9% of notifiers
- H319 Causes serious eye irritation90.9% of notifiers
- H331 Toxic if inhaled90.9% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
1476-23-9SMILES
C=CCN=C=OInChIKey
HXBPYFMVGFDZFT-UHFFFAOYSA-NInChI
InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 1-Propene, 3-isocyanato-
- Isocyanic acid, allyl ester
- 3-Isocyanato-1-propene
- Propene, 3-isocyanato-
- 2-Propenyl isocyanate
- NSC 96964
Work with Allyl 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
Allyl isothiocyanate57-06-750 % similar
Tetramethylene diisocyanate4538-37-839 % similar
Ethyl isocyanate109-90-038 % similar
Hexamethylene diisocyanate822-06-038 % similar
2-Isocyanatoethyl acrylate13641-96-835 % similar
Propyl isocyanate110-78-135 % similar
2-Chloroethyl isocyanate1943-83-535 % similar
Butyl isocyanate111-36-432 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.