Isophorone diisocyanate
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
Also Known As: ISOPHORONE DIISOCYANATE|IPDI|Isophorone diamine diisocyanate|Vestanat IPDI|Isoforondiisocyanat|Isophoronediisocyanate|?Isophorone diisocyanate|IPD (CHRIS Code)|5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane|ACMC-209u7p|Epitope ID:113238|Isophorone diisocyanate, 98%|UN2290|Isophorone diisocyanate (IPDI)|Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-|3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate|KS-00000XFL|3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate|Isophorone diisocyanate [Diisocyanates]|Tox21_201520|Tox21_300298|Isophorone Diisocyanate (mixture of isomers)|NA2290|ISOPHORONE DIISOCYANATE [HSDB]|Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester|(+/-)-ISOPHORONE DIISOCYANATE
| Molecular Formula | C12H18N2O2 |
|---|---|
| Molecular Weight | 222.13683 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 222.13683 |
| Monoisotopic Mass | 222.13683 |
| Heavy Atoms | 16 |
| Complexity | 352.0 |
| Melting Point | -76 °F (NTP, 1992) |
| Boiling Point | 316 °F at 10 mmHg (NTP, 1992) |
| Density | 1.056 to 1.062 at 68 °F (USCG, 1999) |
| Solubility | less than 1 mg/mL at 77 °F (NTP, 1992) |
| Flash Point | greater than 200 °F (NTP, 1992) |
| Vapor Pressure | 0.0003 mmHg at 68 °F ; 0.0007 mmHg at 122 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 4098-71-9 |
|---|---|
| SMILES | CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C |
| InChIKey | NIMLQBUJDJZYEJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isophorone diisocyanate (CAS 4098-71-9), with molecular formula C12H18N2O2 and molecular weight 222.13683 g/mol. IUPAC: 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
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