Cyclohexyl isocyanate
Properties
- Molecular formula
- C7H11NO
- Molar mass
- 125.17 g/mol
- Exact mass
- 125.0841 Da
- Density
- 0.98 g/mL
- Melting point
- −80 °C
- Boiling point
- 168 °C
- Flash point
- 48 °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 vapor100% of notifiers
- H302 Harmful if swallowed94.8% of notifiers
- H312 Harmful in contact with skin85.6% of notifiers
- H314 Causes severe skin burns and eye damage38.1% of notifiers
- H315 Causes skin irritation61.9% of notifiers
- H317 May cause an allergic skin reaction94.8% of notifiers
- H319 Causes serious eye irritation61.9% of notifiers
- H330 Fatal if inhaled99% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled95.9% of notifiers
- H335 May cause respiratory irritation61.9% of notifiers
Aggregated from 97 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, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P370+P378, P403, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
3173-53-3SMILES
O=C=NC1CCCCC1InChIKey
KQWGXHWJMSMDJJ-UHFFFAOYSA-NInChI
InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Cyclohexane, isocyanato-
- Isocyanic acid, cyclohexyl ester
- Isocyanatocyclohexane
- NSC 87419
- Cyclohexane isocyanate
Work with Cyclohexyl 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
Cyclopentyl isocyanate4747-71-194 % similar
Hydrogenated MDI5124-30-158 % similar
N,N′-Dicyclohexylcarbodiimide538-75-057 % similar
trans-1-Isocyanato-4-methylcyclohexane32175-00-156 % similar
Cyclohexyl isothiocyanate1122-82-350 % similar
Cyclopentyl isothiocyanate33522-03-146 % similar
Isopropyl isocyanate1795-48-838 % similar
Hexamethylene diisocyanate822-06-038 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds