Isopropyl isocyanate
Properties
- Molecular formula
- C4H7NO
- Molar mass
- 85.11 g/mol
- Exact mass
- 85.0528 Da
- Melting point
- 216–217 °C
- Boiling point
- 74.5 °C
- logP
- 0.73Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H225 Highly Flammable liquid and vapor100% of notifiers
- H260 In contact with water releases flammable gases which may ignite spontaneously52.5% of notifiers
- H301 Toxic if swallowed20.2% of notifiers
- H302 Harmful if swallowed53.5% of notifiers
- H315 Causes skin irritation98.5% of notifiers
- H317 May cause an allergic skin reaction23.7% of notifiers
- H319 Causes serious eye irritation98.5% of notifiers
- H330 Fatal if inhaled96% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled27.3% of notifiers
- H335 May cause respiratory irritation98% of notifiers
Aggregated from 198 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P223, P231+P232, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P335+P334, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P402+P404, P403, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
1795-48-8SMILES
CC(C)N=C=OInChIKey
GSLTVFIVJMCNBH-UHFFFAOYSA-NInChI
InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Propane, 2-isocyanato-
- Isocyanic acid, isopropyl ester
- 2-Isocyanatopropane
- 1-Methylethyl isocyanate
- n-Isopropyl isocyanate
- Propan-2-yl isocyanate
- Methyl ethyl isocyanate
Work with Isopropyl 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
N,N′-Diisopropylcarbodiimide693-13-053 % similar
trans-1-Isocyanato-4-methylcyclohexane32175-00-144 % similar
Isopropyl isothiocyanate2253-73-843 % similar
(S)-(-)-1-Phenylethyl isocyanate14649-03-739 % similar
(+)-α-Methylbenzyl isocyanate33375-06-339 % similar
Cyclopentyl isocyanate4747-71-139 % similar
Cyclohexyl isocyanate3173-53-338 % similar
Methyl isocyanate624-83-935 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds