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3,3-Difluorocyclobutanol
CAS: 637031-88-0 | C4H6F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637031-88-0
Molecular Formula:
C4H6F2O
Molecular Weight:
108.087 g/mol
Names and Synonyms:
3,3-Difluorocyclobutanol
3,3-Difluorocyclobutan-1-ol
3,3-Difluorocyclobutanol
Cyclobutanol, 3,3-difluoro-
Identifiers:
SMILES:
OC1CC(F)(F)C1
InChI:
InChI=1S/C4H6F2O/c5-4(6)1-3(7)2-4/h3,7H,1-2H2
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 | 108.09 g/mol | Legacy Database |
| cas-canonical-smile | FC1(F)CC(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6F2O/c5-4(6)1-3(7)2-4/h3,7H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BFLCYDVYEGKWSQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,3-Difluorocyclobutanol None | Legacy Database |
| LogP | 0.7764 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.087 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.038671252 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.187799999999996 | RDKit |
