Back to Search
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 Weight:
150.124 g/mol
Names and Synonyms:
Cyclobutanecarboxylic Acid, 3,3-Difluoro-, Methyl Ester
Methyl 3,3-difluorocyclobutanecarboxylate
Cyclobutanecarboxylic acid, 3,3-difluoro-, methyl ester
Identifiers:
SMILES:
COC(=O)C1CC(F)(F)C1
InChI:
InChI=1S/C6H8F2O2/c1-10-5(9)4-2-6(7,8)3-4/h4H,2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC)C1CC(F)(F)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8F2O2/c1-10-5(9)4-2-6(7,8)3-4/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KXPLKLQVORGLGC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Cyclobutanecarboxylic acid, 3,3-difluoro-, methyl ester None | Legacy Database |
| LogP | 1.2047 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.124 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.049235936 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.68699999999999 | RDKit |
