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1,3-Difluoro-2-Propanol
CAS: 453-13-4 | C3H6F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
453-13-4
Molecular Formula:
C3H6F2O
Molecular Weight:
96.07600000000001 g/mol
Names and Synonyms:
1,3-Difluoro-2-Propanol
Common Name
NSC 76034
Synonym
NSC 21305
Synonym
1,3-Difluoroisopropanol
Synonym
1,3-Difluoropropane-2-ol
Synonym
1,3-Difluoro-2-propanol
Synonym
2-Propanol, 1,3-difluoro-
Synonym
Identifiers:
SMILES:
OC(CF)CF
InChI:
InChI=1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,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 |
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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 | 96.08 g/mol | Legacy Database |
| density | 1.24 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Difluoro-2-propanol None | Legacy Database |
| cas-boiling-point | 54-55 °C None | Legacy Database |
| cas-canonical-smile | FCC(O)CF None | Legacy Database |
| cas-density | 1.244 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PVDLUGWWIOGCNH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3-Difluoro-2-propanol None | Legacy Database |
| wikipedia-name | 1,3-Difluoro-2-propanol None | Legacy Database |
| LogP | 0.28630000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.07600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.038671252 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 17.9568 | RDKit |