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Molecule
2,2-Difluoro-1-Propanol
CAS: 33420-52-9 · C3H6F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33420-52-9
- Molecular Formula
- C3H6F2O
- Molecular Mass
- 96.08 g/mol
Identifiers
CAS Registry Number
33420-52-9
SMILES
CC(F)(F)CO
InChI Key
CKLONJANQGBREW-UHFFFAOYSA-N
InChI
InChI=1S/C3H6F2O/c1-3(4,5)2-6/h6H,2H2,1H3
Names and Synonyms
- 2,2-Difluoro-1-Propanol Systematic Name
- 1-Propanol, 2,2-difluoro- Synonym
- 2,2-Difluoro-1-propanol Synonym
- 2,2-Difluoropropanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.08 g/mol | CAS Common Chemistry |
| 96.076 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1855 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | FC(F)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H6F2O/c1-3(4,5)2-6/h6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKLONJANQGBREW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Difluoro-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.6339000000000001 | RDKit |
| 0.6339 | RDKit | |
| Molar Refractivity | 17.7068 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 96.038671252 g/mol | RDKit |
| Boiling Point | 101-102 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 96.08 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6F2O.
