≥98%,(mixture of cis and trans) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 3 |
|---|
| Canonical Smiles | C1CC(CCC1N=C=O)N=C=O |
|---|---|
| IUPAC Name | 1,4-diisocyanatocyclohexane |
| InChIKey | CDMDQYCEEKCBGR-UHFFFAOYSA-N |
| INCHI | 1S/C8H10N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h7-8H,1-4H2 |
| Isomeric SMILES | C1CC(CCC1N=C=O)N=C=O |
| PubChem CID | 17367 |
| Molecular Weight | 166.18 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Isocyanates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isocyanates |
| Alternative Parents | Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O. |
| External Descriptors | Not available |
| Molecular Weight | 166.180 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 166.074 Da |
| Monoisotopic Mass | 166.074 Da |
| Topological Polar Surface Area | 58.900 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 205.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
