Isophorone diisocyanate

C₁₂H₁₈N₂O₂CAS 4098-71-9222.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₈N₂O₂
Molar mass: 222.29 g/mol
Exact mass: 222.1368 Da
Density: 1.06 g/mL
Melting point: −60 °C
Boiling point: 158 °C (at 10 Torr)
Flash point: 155 °C (closed cup)
Water solubility: 150 g/L
logP: 2.24Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritationSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H319 Causes serious eye irritationSerious eye damage/eye irritation
H331 Toxic if inhaledAcute toxicity, inhalation
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaledSensitization, respiratory
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 615-008-00-5), via PubChem.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, P501

Identifiers

CAS number

4098-71-9

SMILES

CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1

InChIKey

NIMLQBUJDJZYEJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

13 names · show all

Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-
Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester
5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate
1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane
3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate
1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane
1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane
1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane
1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane
IPDI
Z 4770
PDI

Work with Isophorone diisocyanate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

trans-1-Isocyanato-4-methylcyclohexane32175-00-133 % similar Cyclopentyl isocyanate4747-71-132 % similar Cyclohexyl isocyanate3173-53-332 % similar Hydrogenated MDI5124-30-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 3-aminobenzylcarbamate147291-66-5 1-(2,4-Dimethoxyphenyl)piperazine16015-75-1 3-(Aminomethyl)-1-N-boc-aniline205318-52-1 tert-Butyl N-(4-(aminomethyl)phenyl)carbamate220298-96-4 4-(2-Morpholin-4-ylethoxy)aniline52481-41-1 1-(3,5-Dimethoxyphenyl)piperazine53557-93-0 tert-Butyl N-[(4-aminophenyl)methyl]carbamate94838-55-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia