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Molecule
3,3,3-Trifluoro-2-Hydroxy-2-Methylpropanoic Acid
CAS: 114715-77-4 · C4H5F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114715-77-4
- Molecular Formula
- C4H5F3O3
- Molecular Mass
- 158.08 g/mol
Identifiers
CAS Registry Number
114715-77-4
SMILES
CC(O)(C(=O)O)C(F)(F)F
InChI Key
CTGJACFEVDCYMC-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)
Names and Synonyms
- 3,3,3-Trifluoro-2-Hydroxy-2-Methylpropanoic Acid Synonym
- Propanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl- Synonym
- 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid Synonym
- 3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid Synonym
- 2-Hydroxy-2-(trifluoromethyl)propanoic acid Synonym
- 2-Trifluoromethyl-2-hydroxypropionic acid Synonym
- α-Methyl-3,3,3-trifluorolactic acid Synonym
- 2-Hydroxy-2-(trifluoromethyl)propionic acid Synonym
- α-(Trifluoromethyl)lactic acid Synonym
- 2-(Trifluoromethyl)-2-hydroxypropanoic acid Synonym
- 2-Hydroxy-2-methyl-3,3,3-trifluoropropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(O)C(O)(C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9) | CAS Common Chemistry |
| Molecular Mass | 158.08 g/mol | CAS Common Chemistry |
| 158.075 g/mol | RDKit | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| InChI Key | InChIKey=CTGJACFEVDCYMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.3843 | RDKit |
| Molar Refractivity | 24.314599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.01907868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 158.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5F3O3.
