Back to Search
4,4-Difluorocyclohexanecarboxylic Acid
CAS: 122665-97-8 | C7H10F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122665-97-8
Molecular Formula:
C7H10F2O2
Molecular Mass:
164.15 g/mol
Names and Synonyms:
4,4-Difluorocyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4,4-difluoro-
4,4-Difluorocyclohexanecarboxylic acid
4,4-Difluorocyclohexylcarboxylic acid
4,4′-Difluorocyclohexanecarboxylic acid
4,4-Difluorocyclohexanoic acid
4,4-Difluorocyclohexane-1-carboxylic acid
4,4-Difluorocyclohexan-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1CCC(F)(F)CC1
InChI:
InChI=1S/C7H10F2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H,10,11)
Key Properties
Melting Point
105.9 °C @ Solvent: Hexane
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 | 164.15 g/mol | CAS Common Chemistry |
| 164.15099999999998 g/mol | RDKit | |
| 164.064886 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(F)(F)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10F2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HYIUDFLDFSIXTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105.9 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4,4-Difluorocyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8965 | RDKit |
| Molar Refractivity | 34.5408 | RDKit |
