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Molecule
4,4-Difluorocyclohexanecarboxylic Acid
CAS: 122665-97-8 · C7H10F2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122665-97-8
- Molecular Formula
- C7H10F2O2
- Molecular Mass
- 164.15 g/mol
Identifiers
CAS Registry Number
122665-97-8
SMILES
O=C(O)C1CCC(F)(F)CC1
InChI Key
HYIUDFLDFSIXTR-UHFFFAOYSA-N
InChI
InChI=1S/C7H10F2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H,10,11)
Names and Synonyms
- 4,4-Difluorocyclohexanecarboxylic Acid Synonym
- Cyclohexanecarboxylic acid, 4,4-difluoro- Synonym
- 4,4-Difluorocyclohexanecarboxylic acid Synonym
- 4,4-Difluorocyclohexylcarboxylic acid Synonym
- 4,4′-Difluorocyclohexanecarboxylic acid Synonym
- 4,4-Difluorocyclohexanoic acid Synonym
- 4,4-Difluorocyclohexane-1-carboxylic acid Synonym
- 4,4-Difluorocyclohexan-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.15 g/mol | CAS Common Chemistry |
| 164.15099999999998 g/mol | RDKit | |
| 164.151 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 164.064886 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
External Resources
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MW = 164.15 g/mol. Edit any field — others recompute live.
