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Molecule
2,2,2-Trifluoroethanol
CAS: 75-89-8 · C2H3F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-89-8
- Molecular Formula
- C2H3F3O
- Molecular Mass
- 100.04 g/mol
Identifiers
CAS Registry Number
75-89-8
SMILES
OCC(F)(F)F
InChI Key
RHQDFWAXVIIEBN-UHFFFAOYSA-N
InChI
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
Names and Synonyms
- 2,2,2-Trifluoroethanol Systematic Name
- Ethanol, 2,2,2-trifluoro- Synonym
- 2,2,2-Trifluoroethanol Synonym
- β,β,β-Trifluoroethyl alcohol Synonym
- 2,2,2-Trifluoroethyl alcohol Synonym
- TFE Synonym
- NSC 451 Synonym
- 2,2,2-Trifluoroethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.04 g/mol | CAS Common Chemistry |
| 100.03900000000002 g/mol | RDKit | |
| 100.039 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4106 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2,2-Trifluoroethanol | CAS Common Chemistry |
| Boiling Point | 74 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RHQDFWAXVIIEBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43.5 °C | CAS Common Chemistry |
| Name | 2,2,2-Trifluoroethanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.5410000000000001 | RDKit |
| 0.541 | RDKit | |
| Molar Refractivity | 13.140800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.013599376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 100.04 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H3F3O.
