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Molecule
4,4-Difluorocyclohexanone
CAS: 22515-18-0 · C6H8F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22515-18-0
- Molecular Formula
- C6H8F2O
- Molecular Mass
- 134.13 g/mol
Identifiers
CAS Registry Number
22515-18-0
SMILES
O=C1CCC(F)(F)CC1
InChI Key
NYYSPVRERVXMLJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8F2O/c7-6(8)3-1-5(9)2-4-6/h1-4H2
Names and Synonyms
- 4,4-Difluorocyclohexanone Systematic Name
- Cyclohexanone, 4,4-difluoro- Synonym
- 4,4-Difluorocyclohexanone Synonym
- 4,4-Difluorocyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.13 g/mol | CAS Common Chemistry |
| 134.125 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(F)(F)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8F2O/c7-6(8)3-1-5(9)2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NYYSPVRERVXMLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4-Difluorocyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7648000000000001 | RDKit |
| 1.7648 | RDKit | |
| Molar Refractivity | 28.42199999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 134.054321316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 134.13 g/mol. Edit any field — others recompute live.
