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Molecule
2,2,2-Trifluoro-1,1-Ethanediol
CAS: 421-53-4 · C2H3F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 421-53-4
- Molecular Formula
- C2H3F3O2
- Molecular Mass
- 116.04 g/mol
Identifiers
CAS Registry Number
421-53-4
SMILES
OC(O)C(F)(F)F
InChI Key
VGJWVEYTYIBXIA-UHFFFAOYSA-N
InChI
InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H
Names and Synonyms
- 2,2,2-Trifluoro-1,1-Ethanediol Systematic Name
- 1,1-Ethanediol, 2,2,2-trifluoro- Synonym
- Acetaldehyde, trifluoro-, hydrate Synonym
- Fluoral hydrate Synonym
- 2,2,2-Trifluoro-1,1-ethanediol Synonym
- Trifluoroacetaldehyde hydrate Synonym
- 2,2,2-Trifluoroacetaldehyde hydrate Synonym
- Trifluoroethanal hydrate Synonym
- NSC 146025 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.04 g/mol | CAS Common Chemistry |
| 116.03800000000001 g/mol | RDKit | |
| 116.038 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 105-106 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H | CAS Common Chemistry |
| InChI Key | InChIKey=VGJWVEYTYIBXIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-1,1-ethanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.14060000000000006 | RDKit |
| -0.1406 | RDKit | |
| Molar Refractivity | 14.2806 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.008513996 g/mol | RDKit |
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
180
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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.
External Resources
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MW = 116.04 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
