Tris(6-isocyanatohexyl)isocyanurate
Basic information
- CAS
3779-63-3- Standard SMILES
O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O- InChIKey
KCZQSKKNAGZQSZ-UHFFFAOYSA-N- Molecular formula
- C24H36N6O6
- Average molar mass
- 504.6 g/mol
- Monoisotopic mass
- 504.26963289
Overview
1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione is a triisocyanate being a derivative of isocyanuric acid with a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions. It is functionally related to an isocyanuric acid.
Names & identifiers
- Preferred name
- Tris(6-isocyanatohexyl)isocyanurate
- IUPAC
- 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
- English name
- (2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate
- Molecular formula
- C24H36N6O6
- Molecular weight
- 504.58
Names & synonyms
3779-63-3tris(6-isocyanatohexyl)isocyanurateHexamethylene Diisocyanate Isocyanurate Trimer(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-HDI ISOCYANURATEHMDI ISOCYANURATEHMDI CYCLIC TRIMEREINECS 223-242-0HDI ISOCYANURATE TRIMERDE5PQE5835HMDI ISOCYANURATE TRIMER
Show more names
N33001,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trioneTolonate HDTTRISHEXAMETHYLENE TRIISOCYANATE)HDI-ICN3390 BA/SNHDIISOCYANURATECoronate HXSee also3779-63-3 Coronate HXSee also
TRIS(HEXAMETHYLENE TRIISOCYANATE)DTXSID7027548EC 223-242-0Isocyanic acid, (2,4,6-trioxo-s-triazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) ester1,6-HEXAMETHYLENEDIISOCYANATE TRIMERn,n',n''-tris(6-isocyanatohexyl)isocyanurateHEXAMETHYLENE DIISOCYANATE CYCLIC TRIMER1,6-HEXAMETHYLENE DIISOCYANATE ISOCYANURATE
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 21
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 713
Experimental & physicochemical properties
PolymersPlastics & Rubber -> Polymers
Food Contact SubstancesFCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
Physical DescriptionClear light liquid; [3M MSDS]
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Boiling point
- 648.2 · 648.2±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- vapor pressure
- 0.001 Pa · 0.001Pa at 20℃
- pka
- -2.17 · -2.17±0.20(Predicted)
- InChI
- InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2
- InChIKey
- KCZQSKKNAGZQSZ-UHFFFAOYSA-N
- SMILES
- N1(CCCCCCN=C=O)C(=O)N(CCCCCCN=C=O)C(=O)N(CCCCCCN=C=O)C1=O
- LogP
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (6 of 296) of reports.
Warning
H317 (98%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P271, P272, P280, P302+P352, P304+P340, P317, P319, P321, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 296 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: (2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate (EC: 223-242-0)
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A respiratory tract irritant; May cause skin sensitization; Harmful by inhalation; [ECHA REACH Registrations] A moderate skin and eye irritant; An upper respiratory tract irritant; May cause skin sensitization and cross-sensitization reactions with other isocyanates; [3M MSDS] See DIISOCYANATES.
Hazard Classes and CategoriesSkin Sens. 1 (98%)
Toxicology
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Chemistry & industry
Uses & manufacturing
UsesUsed to make plastic products, non-metallic mineral products (i.e. plasters and cement), and in building/construction work; [ECHA REACH Registrations] Used as a sealing compound (part B); [3M MSDS]
General Manufacturing Information1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-: ACTIVE
Applications
UsesHexamethylene Diisocyanate Isocyanurate Trimer is used as a building block for non-volatile polycondensation products, such as HDI-isocyanurate (HDI-IC) and HDI-biuret (HDI-BT).
Additional notes
DefinitionChEBI: A derivative of isocyanuric acid having a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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