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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
Names and Synonyms:
1,3,6-Hexanetricarbonitrile
1,3,6-Hexanetricarbonitrile
1,3,6-Tricyanohexane
Identifiers:
SMILES:
N#CCCCC(C#N)CCC#N
InChI:
InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2
Key Properties
Boiling Point
186-200 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.21 g/mol | CAS Common Chemistry |
| 161.208 g/mol | RDKit | |
| 161.095297352 g/mol | RDKit | |
| Boiling Point | 186-200 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.41400000000002 | RDKit |
