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2,2,3,3,3-Pentafluoropropanol
CAS: 422-05-9 | C3H3F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
422-05-9
Molecular Formula:
C3H3F5O
Molecular Weight:
150.046 g/mol
Names and Synonyms:
2,2,3,3,3-Pentafluoropropanol
1H,1H-Pentafluoro-1-propanol
P 0845
NSC 66413
3,3,3,2,2-Pentafluoropropan-1-ol
1H,1H-Perfluoropropanol
1,1-Dihydroperfluoropropanol
2,2,3,3,3-Pentafluoropropanol
1,1-Dihydropentafluoropropanol
2,2,3,3,3-Pentafluoro-1-propanol
1-Propanol, 2,2,3,3,3-pentafluoro-
Identifiers:
SMILES:
OCC(F)(F)C(F)(F)F
InChI:
InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2
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 | 150.05 g/mol | Legacy Database |
| density | 1.51 g/cm³ | Legacy Database |
| cas-boiling-point | 82 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C(F)(F)CO None | Legacy Database |
| cas-density | 1.505 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PSQZJKGXDGNDFP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2,3,3,3-Pentafluoropropanol None | Legacy Database |
| LogP | 1.1763 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.046 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.010405816 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.0878 | RDKit |
