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| CAS No.: | 114715-77-4 |
|---|---|
| Name: | 2-(Trifluoromethyl)-2-hydroxypropionic acid |
| Molecular Structure: | |
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|
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| Formula: | C4H5F3O3 |
| Molecular Weight: | 158.077 |
| Synonyms: | 2-HYDROXY-2-(TRIFLUOROMETHYL)PROPIONIC ACID;2-(TRIFLUOROMETHYL)-2-HYDROXYPROPIONIC ACID;2-(TRIFLUOROMETHYL)LACTIC ACID;3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPIONIC ACID;3,3,3-TRIFLUORO-2-HYDROXYISOBUTYRIC ACID;RARECHEM AL BO 0412;TFM-LA;2-(Trifluoromethyl)-2-hydroxypropionic acid~2-(Trifluoromethyl)lactic acid |
| EINECS: | -0 |
| Density: | 1.532 g/cm3 |
| Melting Point: | 85°C |
| Boiling Point: | 247.4 °C at 760 mmHg |
| Flash Point: | 103.4 °C |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39 |
| PSA: | 57.53000 |
| LogP: | 0.38430 |
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Specification
The 2-(Trifluoromethyl)-2-hydroxypropionic acid, with the CAS registry number 114715-77-4, is also known as 2-Hydroxy-2-(trifluoromethyl)propionic acid and TFM-LAd. Its chemical's molecular formula is C4H5F3O3 and molecular weight is 158.08. Its systematic name is called 3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid.
Physical properties of 2-(Trifluoromethyl)-2-hydroxypropionic acid: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.43; (4)ACD/LogD (pH 7.4): -1.84; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.383; (13)Molar Refractivity: 24.1 cm3; (14)Molar Volume: 103.1 cm3; (15)Surface Tension: 33.7 dyne/cm; (16)Density: 1.532 g/cm3; (17)Flash Point: 103.4 °C; (18)Enthalpy of Vaporization: 56.3 kJ/mol; (19)Boiling Point: 247.4 °C at 760 mmHg; (20)Vapour Pressure: 0.0042 mmHg at 25°C.
Preparation: this chemical can be prepared by b,b,b-trifluoro-a-hydroxy-isobutyric acid methyl ester. This reaction will need reagent conc. aq. HCl. The reaction time is 10 hours with reaction temperature of 100 °C. The yield is about 42%.
-2-hydroxypropionic acid(2).png)
Uses of 2-(Trifluoromethyl)-2-hydroxypropionic acid: it can be used to produce 3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid benzyl ester by heating. It will need reagents Cs2CO3, NaI and solvent acetone with reaction time of 3 hours. The yield is about 77 %.
-2-hydroxypropionic acid(1).png)
When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(O)(C(=O)O)C
(2)InChI: InChI=1/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)
(3)InChIKey: CTGJACFEVDCYMC-UHFFFAOYAC