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Molecule
4,4,4-Trifluoro-3-Hydroxy-3-(Trifluoromethyl)Butanoic Acid
CAS: 1547-36-0 · C5H4F6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1547-36-0
- Molecular Formula
- C5H4F6O3
- Molecular Mass
- 226.07 g/mol
Identifiers
CAS Registry Number
1547-36-0
SMILES
O=C(O)CC(O)(C(F)(F)F)C(F)(F)F
InChI Key
NOHJBOWARMTILE-UHFFFAOYSA-N
InChI
InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)
Names and Synonyms
- 4,4,4-Trifluoro-3-Hydroxy-3-(Trifluoromethyl)Butanoic Acid Synonym
- Butanoic acid, 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)- Synonym
- Butyric acid, 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)- Synonym
- 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid Synonym
- 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butyric acid Synonym
- 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.07 g/mol | CAS Common Chemistry |
| 226.07199999999995 g/mol | RDKit | |
| 226.072 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NOHJBOWARMTILE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-89.5 °C | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.3168000000000002 | RDKit |
| 1.3168 | RDKit | |
| Molar Refractivity | 29.312599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 226.006463308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 226.07 g/mol. Edit any field — others recompute live.
