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Molecule
2,2,3,3,3-Pentafluoropropanol
CAS: 422-05-9 · C3H3F5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 422-05-9
- Molecular Formula
- C3H3F5O
- Molecular Mass
- 150.05 g/mol
Identifiers
CAS Registry Number
422-05-9
SMILES
OCC(F)(F)C(F)(F)F
InChI Key
PSQZJKGXDGNDFP-UHFFFAOYSA-N
InChI
InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2
Names and Synonyms
- 2,2,3,3,3-Pentafluoropropanol Systematic Name
- 1-Propanol, 2,2,3,3,3-pentafluoro- Synonym
- 2,2,3,3,3-Pentafluoro-1-propanol Synonym
- 1,1-Dihydropentafluoropropanol Synonym
- 2,2,3,3,3-Pentafluoropropanol Synonym
- 1,1-Dihydroperfluoropropanol Synonym
- 1H,1H-Perfluoropropanol Synonym
- 3,3,3,2,2-Pentafluoropropan-1-ol Synonym
- NSC 66413 Synonym
- P 0845 Synonym
- 1H,1H-Pentafluoro-1-propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.05 g/mol | CAS Common Chemistry |
| 150.046 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.505 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 82 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PSQZJKGXDGNDFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,3-Pentafluoropropanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1763 | RDKit |
| Molar Refractivity | 18.0878 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 150.010405816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 150.05 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3F5O.
