≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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.
Tris(2-cyanoethyl)nitromethane is a trinitrile compound useful as a reagent in 1-azoniatricyclo-(3,3,3,0)-undecane bromide synthesis. Tris(2-cyanoethyl)nitromethane is also useful as a building block for four directional C-core and in the dendritic molecule synthesis.
| Canonical Smiles | C(CC(CCC#N)(CCC#N)[N+](=O)[O-])C#N |
|---|---|
| IUPAC Name | 4-(2-cyanoethyl)-4-nitroheptanedinitrile |
| InChIKey | MUPJJZVGSOUSFH-UHFFFAOYSA-N |
| INCHI | 1S/C10H12N4O2/c11-7-1-4-10(14(15)16,5-2-8-12)6-3-9-13/h1-6H2 |
| Isomeric SMILES | C(CC(CCC#N)(CCC#N)[N+](=O)[O-])C#N |
| WGK Germany | 3 |
| PubChem CID | 73841 |
| Molecular Weight | 220.22 |
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 1,3-dipolar compounds |
| Class | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | C-nitro compounds |
| Alternative Parents | Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. |
| External Descriptors | Not available |
| Boil Point(°C) | ~514.6° C at 760 mmHg (Predicted) |
|---|---|
| Melt Point(°C) | 111-113° C (lit.) |
| Molecular Weight | 220.230 g/mol |
| XLogP3 | 0.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 220.096 Da |
| Monoisotopic Mass | 220.096 Da |
| Topological Polar Surface Area | 117.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 333.000 |
| 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 |
