5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

• ChemBase ID: 127909
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: O=C=NC1CC(CN=C=O)(CC(C1)(C)C)C
• Canonical SMILES: O=C=NCC1(C)CC(N=C=O)CC(C1)(C)C
• 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
• InChIKey: NIMLQBUJDJZYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
• IUPAC Traditional name: isophorone diisocyanate
• Synonyms: IPDI; Isophorone diisocyanate

Database IDs

• CAS Number: 4098-71-9
• PubChem SID: 162222226
• PubChem CID: 169132
• CHEBI ID: 53214
• Chemspider ID: 147926
• Wikipedia Title: Isophorone_diisocyanate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.12597
• LogD (pH = 7.4): 2.12597
• Log P: 2.12597
• Molar Refractivity: 59.2514 cm^3
• Polarizability: 23.115986 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -60 °C (213 K)
• Boiling Point: 158 °C (431 K) @ 1.33 kPa
• Flash Point: 155°C (PMCC)
• Density: 1.062 g/cm^3 @ 20 °C, liquid