2-(Trifluoromethyl)phenylacetic acid

The Benzeneacetic acid,2-(trifluoromethyl)-, with the CAS registry number 3038-48-0, is also known as o-(Trifluoromethyl)phenylaceticacid. It belongs to the product categories of Boronic Acid series; Aromatic Phenylacetic Acids and Derivatives. Its EINECS number is 221-240-4. This chemical's molecular formula is C₉H₇F₃O₂ and formula weight is 204.15. What's more, its IUPAC name is 2-[2-(trifluoromethyl)phenyl]acetic acid.

Physical properties of Benzeneacetic acid,2-(trifluoromethyl)- are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.92; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 42.34 cm³; (15)Molar Volume: 150.3 cm³; (16)Surface Tension: 33.8 dyne/cm; (17)Density: 1.357 g/cm³; (18)Flash Point: 105 °C; (19)Enthalpy of Vaporization: 51.48 kJ/mol; (20)Boiling Point: 249.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0117 mmHg at 25°C.

Uses of Benzeneacetic acid,2-(trifluoromethyl)-: it can be used to produce 1-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]ethanone. It will need reagent polyphosphoric acid. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Besides, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)CC(=O)O)C(F)(F)F
(2)InChI: InChI=1S/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)
(3)InChIKey: TYOCDHCKTWANIR-UHFFFAOYSA-N