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Molecule
1,3,6-Hexanetricarbonitrile
CAS: 1772-25-4 · C9H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1772-25-4
- Molecular Formula
- C9H11N3
- Molecular Mass
- 161.21 g/mol
Identifiers
CAS Registry Number
1772-25-4
SMILES
N#CCCCC(C#N)CCC#N
InChI Key
LNLFLMCWDHZINJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2
Names and Synonyms
- 1,3,6-Hexanetricarbonitrile Synonym
- 1,3,6-Hexanetricarbonitrile Synonym
- 1,3,6-Tricyanohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.21 g/mol | CAS Common Chemistry |
| 161.208 g/mol | RDKit | |
| Canonical SMILES | N#CCCCC(C#N)CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LNLFLMCWDHZINJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,6-Hexanetricarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.37 Ų | RDKit |
| LogP | 2.1238400000000004 | RDKit |
| 2.1238 | RDKit | |
| Molar Refractivity | 43.41400000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 161.095297352 g/mol | RDKit |
| Boiling Point | 186-200 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 161.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N3.
