4-(TRIFLUOROMETHYL)HYDROCINNAMIC ACID

The systematic name of Benzenepropanoic acid,4-(trifluoromethyl)- is 3-[4-(trifluoromethyl)phenyl]propanoic acid. With the CAS registry number 53473-36-2, it is also named as 4-(Trifluoromethyl)hydrocinnamicacid. The product's category is Acids and Derivatives. Besides, it is white to pale yellow crystalline powder, which should be stored in closed container in cool and dry place. In addition, its molecular formula is C₁₀H₉F₃O₂ and molecular weight is 218.17.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): -0.4; (5)ACD/BCF (pH 5.5): 3.93; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 47.97; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Index of Refraction: 1.474; (13)Molar Refractivity: 46.97 cm³; (14)Molar Volume: 166.8 cm³; (15)Surface Tension: 33.8 dyne/cm; (16)Density: 1.307 g/cm³; (17)Flash Point: 122.6 °C; (18)Melting point: 106-110 °C; (19)Enthalpy of Vaporization: 54.68 kJ/mol; (20)Boiling Point: 279 °C at 760 mmHg; (21)Vapour Pressure: 0.00197 mmHg at 25 °C.

Uses of Benzenepropanoic acid,4-(trifluoromethyl)-: it can react with Acetoxyethene to get 3-(4-Trifluoromethyl-phenyl)-propionic acid vinyl ester.



This reaction needs Pd(OAc)₂. The yield is 82 %.

When you are using this chemical, please be cautious about it as the following: Benzenepropanoic acid,4-(trifluoromethyl)- is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:FC(F)(F)c1ccc(cc1)CCC(=O)O
(2)InChI:InChI=1/C10H9F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)
(3)InChIKey:OEIUMLSCWINLBB-UHFFFAOYAU