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1-(4-Fluorophenyl)-4-Oxocyclohexanecarbonitrile
CAS: 56326-98-8 | C13H12FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56326-98-8
Molecular Formula:
C13H12FNO
Molecular Mass:
217.24 g/mol
Names and Synonyms:
1-(4-Fluorophenyl)-4-Oxocyclohexanecarbonitrile
Cyclohexanecarbonitrile, 1-(4-fluorophenyl)-4-oxo-
1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile
4-Cyano-4-(4-fluorophenyl)cyclohexanone
4-Cyano-4-(4-fluorophenyl)cyclohexan-1-one
Identifiers:
SMILES:
N#CC1(c2ccc(F)cc2)CCC(=O)CC1
InChI:
InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
Key Properties
Melting Point
80-84 °C
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 | 217.24 g/mol | CAS Common Chemistry |
| 217.24299999999994 g/mol | RDKit | |
| 217.090292224 g/mol | RDKit | |
| Canonical SMILES | N#CC1(C2=CC=C(F)C=C2)CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FNWWTNNFZGBMEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-84 °C | CAS Common Chemistry |
| Name | 1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.7301800000000007 | RDKit |
| Molar Refractivity | 57.16600000000003 | RDKit |
