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Molecule
1,3-Difluoro-2-Propanol
CAS: 453-13-4 · C3H6F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 453-13-4
- Molecular Formula
- C3H6F2O
- Molecular Mass
- 96.08 g/mol
Identifiers
CAS Registry Number
453-13-4
SMILES
OC(CF)CF
InChI Key
PVDLUGWWIOGCNH-UHFFFAOYSA-N
InChI
InChI=1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2
Names and Synonyms
- 1,3-Difluoro-2-Propanol Systematic Name
- 2-Propanol, 1,3-difluoro- Synonym
- 1,3-Difluoro-2-propanol Synonym
- 1,3-Difluoropropane-2-ol Synonym
- 1,3-Difluoroisopropanol Synonym
- NSC 21305 Synonym
- NSC 76034 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.08 g/mol | CAS Common Chemistry |
| 96.07600000000001 g/mol | RDKit | |
| 96.076 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.244 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Difluoro-2-propanol | CAS Common Chemistry |
| Boiling Point | 54-55 °C | CAS Common Chemistry |
| Canonical SMILES | FCC(O)CF | CAS Common Chemistry |
| InChI | InChI=1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PVDLUGWWIOGCNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Difluoro-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.28630000000000005 | RDKit |
| 0.2863 | RDKit | |
| Molar Refractivity | 17.9568 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 96.038671252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 96.08 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6F2O.
