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Cyclohexyl Isocyanide
CAS: 931-53-3 | C7H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
931-53-3
Molecular Formula:
C7H11N
Molecular Mass:
109.17 g/mol
Names and Synonyms:
Cyclohexyl Isocyanide
Cyclohexane, isocyano-
Cyclohexyl isocyanide
Isocyanocyclohexane
Cyclohexyl isonitrile
Cyclohexaneisonitrile
1-Cyclohexyl isonitrile
Identifiers:
SMILES:
[C-]#[N+]C1CCCCC1
InChI:
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
Key Properties
Boiling Point
56-58 °C @ Press: 11 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 | 109.17 g/mol | CAS Common Chemistry |
| 109.17200000000001 g/mol | RDKit | |
| 109.08914935199999 g/mol | RDKit | |
| Boiling Point | 56-58 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | [C-]#[N+]C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XYZMOVWWVXBHDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexyl isocyanide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 2.23839 | RDKit |
| Molar Refractivity | 33.47499999999999 | RDKit |
