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Molecule
Cyclohexanecarboxylic Acid, 4,4-Difluoro-, Ethyl Ester
CAS: 178312-47-5 · C9H14F2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 178312-47-5
- Molecular Formula
- C9H14F2O2
- Molecular Mass
- 192.20 g/mol
Identifiers
CAS Registry Number
178312-47-5
SMILES
CCOC(=O)C1CCC(F)(F)CC1
InChI Key
HZZDWLBBNSDYQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3
Names and Synonyms
- Cyclohexanecarboxylic Acid, 4,4-Difluoro-, Ethyl Ester Synonym
- Cyclohexanecarboxylic acid, 4,4-difluoro-, ethyl ester Synonym
- Ethyl 4,4-difluorocyclohexanecarboxylate Synonym
- 4,4-Difluorocyclohexanecarboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.20 g/mol | CAS Common Chemistry |
| 192.20499999999996 g/mol | RDKit | |
| 192.205 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1CCC(F)(F)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZZDWLBBNSDYQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexanecarboxylic acid, 4,4-difluoro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.375000000000001 | RDKit |
| 2.375 | RDKit | |
| Molar Refractivity | 43.53800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 192.096186128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 192.20 g/mol. Edit any field — others recompute live.
