HuagongsheHuagongshe Chemistry Print Report · For research reference only
Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate
Einecs 267-445-2 · IPDIISOCYANURATE · N,N',N''-Tris(5-isocyanato-1,3,3-trimethylcyclohexylmethyl)-2,4,6-triketohexahydrotriazine · 1,3,5-Tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione · 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[(5-isocyanato- 1,3,3-trimethylcyclohexyl)methyl]- · 2,4,6-Trioxohexahydro-1,3,5-triazine-1,3,5-triyltris[methylene(3,5,5-trimethylcyclohexane-3,1-diyl)]triisocyanate · 3,3',3''-((1H,3H,5H)-2,4,6-Trioxo-1,3,5-triazine-1,3,5-triyltris(methylene))tris(3,5,5-trimethylcyclohexyl) triisocyanate · 3,3',3''-[(1H,3H,5H)-2,4,6-trioxo-1,3,5-triazine-1,3,5-triyltris(methylene)]tris[3,5,5-trimethylcyclohexyl] triisocyanate
Identifiers & Physical Properties
| CAS No. | 67873-91-0 |
|---|---|
| Molecular formula | C36H54N6O6 |
| Average molar mass | 666.8 g/mol |
| Monoisotopic mass | 666.41048346 g/mol |
| SMILES | CC1(C)CC(N=C=O)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1 |
| InChIKey | BPRIYMTXVBEDNJ-UHFFFAOYSA-N |
| PubChem CID | 106924 |
| EC No. | 267-445-2 |
| DTXSID | DTXSID70867369 |
Chemical & Physical Properties
| XLogP | 9.9 |
|---|---|
| Topological polar surface area | 149 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 9 |
| Rotatable bonds | 9 |
| Heavy atoms | 48 |
| Formal charge | 0 |
| Complexity | 1,260 |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Physical Description | Triisocyanatoisocyanurate of isophoronediisocyanate, solution (70%) appears as a clear to light colored liquid. Exposure to this material should be avoided. Used to make other chemicals. |
| Boiling point | 692.0±20.0 °C(Predicted) |
| Density | 1.20±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | -2.20±0.20(Predicted) |
| FDA UNII | 1KJF175YD7 |
| EPA Substance Registry System | 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]- (67873-91-0) |
| TSCA inventory status | TSCA listed |
Safety & Regulations
| DOT label | Poison Flammable Liquid |
|---|---|
| Fire hazards | Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]: |
| Health hazards | Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]: |
| Reactive group | Isocyanates and Isothiocyanates |
| Reactivity Profile | Isocyanates and thioisocyanates, such as TRIISOCYANATOISOCYANURATE OF ISOPHORONEDIISOCYANATE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. |
| Air and Water Reactions | Flammable. |
| Fire fighting | Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]: |
| First aid | Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]: |
| Nonfire spill response | Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]: |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]: |
| TSCA inventory status | TSCA listed |