4-(TRIFLUOROMETHYL)MANDELIC ACID

The Benzeneacetic acid, a-hydroxy-4-(trifluoromethyl)-, with CAS registry number 395-35-7, belongs to the following product categories: (1)Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; (2)C9; (3)Carbonyl Compounds; (4)Carboxylic Acids. It has the systematic name of hydroxy[4-(trifluoromethyl)phenyl]acetic acid. This chemical is a kind of white to almost white powder. And the chemical formula of this chemical is C₉H₇F₃O₃. What's more, its EINECS is 206-900-1.

Physical properties of Benzeneacetic acid, a-hydroxy-4-(trifluoromethyl)-: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.34; (4)ACD/LogD (pH 7.4): -2.22; (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: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 43.88 cm³; (15)Molar Volume: 148.6 cm³; (16)Polarizability: 17.39×10^-24cm³; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.481 g/cm³; (19)Flash Point: 149.8 °C; (20)Enthalpy of Vaporization: 59.77 kJ/mol; (21)Boiling Point: 324.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000102 mmHg at 25°C.

Uses of Benzeneacetic acid, a-hydroxy-4-(trifluoromethyl)-: it can be used to produce 4-trifluoromethyl-benzaldehyde and 4-trifluoromethyl-benzoic acid. This reaction will need reagents O₂, NaOH and solvents dimethylsulfoxide, H₂O. The reaction time is 24 hour(s) with reaction temperature of 125 ℃. The yield is about 83%.

When you are using this chemical, please be cautious about it as the following:
The Benzeneacetic acid, a-hydroxy-4-(trifluoromethyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(cc1)C(O)C(=O)O
(2)InChI: InChI=1/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)
(3)InChIKey: SDGXYUQKJPFLDG-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)
(5)Std. InChIKey: SDGXYUQKJPFLDG-UHFFFAOYSA-N