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Molecule
1,1,1-Trifluoro-2-Propanol
CAS: 374-01-6 · C3H5F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 374-01-6
- Molecular Formula
- C3H5F3O
- Molecular Mass
- 114.07 g/mol
Identifiers
CAS Registry Number
374-01-6
SMILES
CC(O)C(F)(F)F
InChI Key
GILIYJDBJZWGBG-UHFFFAOYSA-N
InChI
InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3
Names and Synonyms
- 1,1,1-Trifluoro-2-Propanol Systematic Name
- 2-Propanol, 1,1,1-trifluoro- Synonym
- 1,1,1-Trifluoro-2-propanol Synonym
- 1-Methyl-2,2,2-trifluoroethanol Synonym
- 1,1,1-Trifluoropropane-2-ol Synonym
- NSC 3637 Synonym
- 1,1,1-Trifluoroisopropanol Synonym
- 1-(Trifluoromethyl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -52 °C | CAS Common Chemistry |
| InChI Key | InChIKey=GILIYJDBJZWGBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 114.07 g/mol | CAS Common Chemistry |
| 114.06600000000002 g/mol | RDKit | |
| 114.066 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2709 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 75.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3 | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.9295 | RDKit |
| Molar Refractivity | 17.7358 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.02924944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 114.07 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5F3O.
