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Cyclohexanecarbonitrile
CAS: 766-05-2 | C7H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-05-2
Molecular Formula:
C7H11N
Molecular Weight:
109.17200000000001 g/mol
Names and Synonyms:
Cyclohexanecarbonitrile
Cyclohexanecarbonitrile
Hexahydrobenzonitrile
Cyanocyclohexane
Cyclohexyl cyanide
Cyclohexanecarboxylic acid nitrile
Cyclohexanenitrile
NSC 17557
Identifiers:
SMILES:
N#CC1CCCCC1
InChI:
InChI=1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 109.17 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 75-77 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1CCCCC1 None | Legacy Database |
| cas-density | 0.919 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VBWIZSYFQSOUFQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 11 °C None | Legacy Database |
| cas-name | Cyclohexanecarbonitrile None | Legacy Database |
| LogP | 2.09028 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.17200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.18799999999999 | RDKit |
