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4-Oxo-1-Phenylcyclohexanecarbonitrile
CAS: 25115-74-6 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25115-74-6
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
4-Oxo-1-Phenylcyclohexanecarbonitrile
Cyclohexanecarbonitrile, 4-oxo-1-phenyl-
4-Oxo-1-phenylcyclohexanecarbonitrile
4-Cyano-4-phenylcyclohexanone
4-Phenyl-4-cyanocyclohexanone
4-Phenyl-4-cyanocyclohexan-1-one
4-Oxo-1-phenylcyclohexane-1-carbonitrile
Identifiers:
SMILES:
N#CC1(c2ccccc2)CCC(=O)CC1
InChI:
InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2
Key Properties
Boiling Point
148-150 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
114-115 °C @ Solvent: Benzene
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 | 199.25 g/mol | CAS Common Chemistry |
| 199.2529999999999 g/mol | RDKit | |
| 199.099714036 g/mol | RDKit | |
| Boiling Point | 148-150 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1(C=2C=CC=CC2)CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GKXOABVSZWCJJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-Oxo-1-phenylcyclohexanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.5910800000000007 | RDKit |
| Molar Refractivity | 57.208000000000034 | RDKit |
