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Molecule
Cyclobutanecarboxylic Acid, 3,3-Difluoro-, Methyl Ester
CAS: 1234616-13-7 · C6H8F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1234616-13-7
- Molecular Formula
- C6H8F2O2
- Molecular Mass
- 150.12 g/mol
Identifiers
CAS Registry Number
1234616-13-7
SMILES
COC(=O)C1CC(F)(F)C1
InChI Key
KXPLKLQVORGLGC-UHFFFAOYSA-N
InChI
InChI=1S/C6H8F2O2/c1-10-5(9)4-2-6(7,8)3-4/h4H,2-3H2,1H3
Names and Synonyms
- Cyclobutanecarboxylic Acid, 3,3-Difluoro-, Methyl Ester Systematic Name
- Cyclobutanecarboxylic acid, 3,3-difluoro-, methyl ester Synonym
- Methyl 3,3-difluorocyclobutanecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.12 g/mol | CAS Common Chemistry |
| 150.124 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1CC(F)(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8F2O2/c1-10-5(9)4-2-6(7,8)3-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXPLKLQVORGLGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclobutanecarboxylic acid, 3,3-difluoro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2047 | RDKit |
| Molar Refractivity | 29.68699999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 150.049235936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.12 g/mol. Edit any field — others recompute live.
