4-(TRIFLUOROMETHYLTHIO)BENZOIC ACID

The CAS registry number of Benzoic acid,4-[(trifluoromethyl)thio]- is 330-17-6. The IUPAC name is 4-(trifluoromethylsulfanyl)benzoic acid. In addition, the molecular formula is C₈H₅F₃O₂S and the molecular weight is 222.18. What's more, it is a kind of white solid and belongs to the classes of Aromatics Compounds; Aromatics; Sulfur & Selenium Compounds; C8; Carbonyl Compounds; Carboxylic Acids. And it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 6.03; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 40.61; (8)ACD/KOC (pH 7.4): 2.04; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 46.03 cm³; (15)Molar Volume: 147.3 cm³; (16)Polarizability: 18.24 ×10^-24cm³; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.5 g/cm³; (19)Flash Point: 91.4 °C; (20)Enthalpy of Vaporization: 49.06 kJ/mol; (21)Boiling Point: 227.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0434 mmHg at 25°C.

Preparation of Benzoic acid,4-[(trifluoromethyl)thio]-: it can be prepared by 4-trifluoromethylsulfanyl-benzoic acid methyl ester. This reaction will need reagent HCl and solvent acetic acid. The reaction time is 6 hours at reaction temperature of 110 °C. The yield is about 94%.

Uses of Benzoic acid,4-[(trifluoromethyl)thio]-: it can be used to get C₁₆H₈F₆O₄S₂. This reaction will need reagent N,N'-dicyclohexylcarbodiimide/30percent H₂O₂ and solvents CH₂Cl₂ and diethyl ether. The yield is about 70% at reaction temperature of 0-2 °C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of 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)Sc1ccc(cc1)C(=O)O
(2)InChI: InChI=1/C8H5F3O2S/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
(3)InChIKey: UMOGQQWVQUQTQA-UHFFFAOYAR