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4,4-Difluorocyclohexanone
CAS: 22515-18-0 | C6H8F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22515-18-0
Molecular Formula:
C6H8F2O
Molecular Weight:
134.125 g/mol
Names and Synonyms:
4,4-Difluorocyclohexanone
4,4-Difluorocyclohexan-1-one
4,4-Difluorocyclohexanone
Cyclohexanone, 4,4-difluoro-
Identifiers:
SMILES:
O=C1CCC(F)(F)CC1
InChI:
InChI=1S/C6H8F2O/c7-6(8)3-1-5(9)2-4-6/h1-4H2
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 134.125 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 134.054321316 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.7648000000000001 | RDKit |
molecular_mass | 134.13 g/mol | Legacy Database |
cas-canonical-smile | O=C1CCC(F)(F)CC1 None | Legacy Database |
cas-inchi | InChI=1S/C6H8F2O/c7-6(8)3-1-5(9)2-4-6/h1-4H2 None | Legacy Database |
cas-inchi-key | InChIKey=NYYSPVRERVXMLJ-UHFFFAOYSA-N None | Legacy Database |
cas-name | 4,4-Difluorocyclohexanone None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 28.42199999999999 | RDKit |