(4-FLUOROPHENYLTHIO)ACETIC ACID

The Acetic acid,2-[(4-fluorophenyl)thio]- with CAS registry number of 332-51-4 is also known as [(4-Fluorophenyl)sulfanyl]acetic acid. The IUPAC name is 2-(4-Fluorophenyl)sulfanylacetic acid. In addition, the formula is C₈H₇FO₂S and the molecular weight is 186.20. This chemical is a off-white to white crystalline solid.

Physical properties about Acetic acid,2-[(4-fluorophenyl)thio]- are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.54; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 51.6Ų; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 45.78 cm³; (13)Molar Volume: 136.5 cm³; (14)Polarizability: 18.15×10^-24cm³; (15)Surface Tension: 51.4 dyne/cm; (16)Density: 1.36 g/cm³; (17)Flash Point: 144.5 °C; (18)Enthalpy of Vaporization: 58.77 kJ/mol; (19)Boiling Point: 315.4 °C at 760 mmHg; (20)Vapour Pressure: 0.000185 mmHg at 25 °C.

Preparation of Acetic acid,2-[(4-fluorophenyl)thio]-: it is prepared by reaction of chloroacetic acid with 4-fluoro-thiophenol. The reaction needs reagent NaOH and solvent aq. ethanol. Besides, this reaction needs other condition of heating for 2 hours. The yield is about 53%.

Uses of Acetic acid,2-[(4-fluorophenyl)thio]-: it is used to produce (4-fluoro-phenylsulfanyl)-acetyl chloride. The reaction occurs with reagent SOCl₂ and other condition of heating for 2 hours. The yield is about 88%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. 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: Fc1ccc(SCC(=O)O)cc1
2. InChI: InChI=1/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
3. InChIKey: HQEROVXUKINLPI-UHFFFAOYAM
4. Std. InChI: InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
5. Std. InChIKey: HQEROVXUKINLPI-UHFFFAOYSA-N