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Molecule
Cyclohexanecarbonitrile
CAS: 766-05-2 · C7H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 766-05-2
- Molecular Formula
- C7H11N
- Molecular Mass
- 109.17 g/mol
Identifiers
CAS Registry Number
766-05-2
SMILES
N#CC1CCCCC1
InChI Key
VBWIZSYFQSOUFQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2
Names and Synonyms
- Cyclohexanecarbonitrile Synonym
- Cyclohexanecarbonitrile Synonym
- Hexahydrobenzonitrile Synonym
- Cyanocyclohexane Synonym
- Cyclohexyl cyanide Synonym
- Cyclohexanecarboxylic acid nitrile Synonym
- Cyclohexanenitrile Synonym
- NSC 17557 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.17 g/mol | CAS Common Chemistry |
| 109.17200000000001 g/mol | RDKit | |
| 109.172 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.919 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VBWIZSYFQSOUFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11 °C | CAS Common Chemistry |
| Name | Cyclohexanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.09028 | RDKit |
| 2.0903 | RDKit | |
| Molar Refractivity | 32.18799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 109.08914935199999 g/mol | RDKit |
| Boiling Point | 75-77 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 109.17 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11N.
