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Molecule
1,1,1-Trifluoro-2-Methyl-2-Propanol
CAS: 507-52-8 · C4H7F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 507-52-8
- Molecular Formula
- C4H7F3O
- Molecular Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
507-52-8
SMILES
CC(C)(O)C(F)(F)F
InChI Key
OCGWWLDZAFOHGD-UHFFFAOYSA-N
InChI
InChI=1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
Names and Synonyms
- 1,1,1-Trifluoro-2-Methyl-2-Propanol Synonym
- 2-Propanol, 1,1,1-trifluoro-2-methyl- Synonym
- 1,1,1-Trifluoro-2-methyl-2-propanol Synonym
- 1-Trifluoromethylisopropanol Synonym
- 2-(Trifluoromethyl)-2-propanol Synonym
- 2,2,2-Trifluoro-1,1-dimethylethanol Synonym
- 2-Hydroxy-2-trifluoromethylpropane Synonym
- Trifluoro-tert-butyl alcohol Synonym
- NSC 3633 Synonym
- 2-Methyl-1,1,1-trifluoropropan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.09300000000002 g/mol | RDKit | |
| 128.093 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1903 g/cm3 @ 22.5 °C | CAS Common Chemistry | |
| Boiling Point | 81 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCGWWLDZAFOHGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.75 °C | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-2-methyl-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.3195999999999999 | RDKit |
| 1.3196 | RDKit | |
| Molar Refractivity | 22.352799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.044899504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 128.09 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7F3O.
