1,5-diisocyanato-1,3,3-trimethylcyclohexane

• ChemBase ID: 138036
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: CC1(CC(CC(C1)(C)N=C=O)N=C=O)C
• Canonical SMILES: O=C=NC1CC(C)(C)CC(C1)(C)N=C=O
• InChI: InChI=1S/C11H16N2O2/c1-10(2)4-9(12-7-14)5-11(3,6-10)13-8-15/h9H,4-6H2,1-3H3
• InChIKey: XIIHTVOIRWYVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diisocyanato-1,3,3-trimethylcyclohexane
• IUPAC Traditional name: 1,5-diisocyanato-1,3,3-trimethylcyclohexane
• Synonyms: Poly(isophorone diisocyanate) solution; 聚异氟尔酮二异氰酸酯 溶液

Database IDs

• CAS Number: 53880-05-0
• MDL Number: MFCD00197907
• PubChem SID: 162232295; 24866197
• PubChem CID: 4334719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6407388
• LogD (pH = 7.4): 1.6407388
• Log P: 1.6407388
• Molar Refractivity: 54.7171 cm^3
• Polarizability: 21.283777 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: ~140 °C
• Flash Point: 104 °F; 40 °C
• Density: 1.08 g/mL at 25 °C
• Refractive Index: n20/D 1.5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1866
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-42/43
• Safety Statements: 16-26-36
• RID/ADR: UN 1866 3/PG 3

Product Information

• Concentration: 70 wt. % in propylene glycol methyl ether acetate/xylene (1:1)