(BENZYLTHIO)ACETIC ACID

The Acetic acid,2-[(phenylmethyl)thio]- with CAS registry number of 103-46-8 is also known as Carboxymethyl benzylsulfide. The IUPAC name is 2-Benzylsulfanylacetic acid. Its EINECS registry number is 203-114-0. In addition, the formula is C₉H₁₀O₂S and the molecular weight is 182.24. This chemical is a beige crystalline powder and should be stored in sealed containers in cool, dry place and away from oxidizing agents.

Physical properties about Acetic acid,2-[(phenylmethyl)thio]- are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): -1.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6Ų; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 49.99 cm³; (15)Molar Volume: 147.3 cm³; (16)Polarizability: 19.82×10^-24cm³; (17)Surface Tension: 52.2 dyne/cm; (18)Density: 1.236 g/cm³; (19)Flash Point: 150.4 °C; (20)Enthalpy of Vaporization: 59.87 kJ/mol; (21)Boiling Point: 325.1 °C at 760 mmHg; (22)Vapour Pressure: 9.63E-05 mmHg at 25 °C.

Uses of Acetic acid,2-[(phenylmethyl)thio]-: it is used to produce benzylsulfanyl-acetyl chloride. The reaction occurs with reagent SOCl₂ and other condition of heating. The yield is about 93%.

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, avoid contact with skin and eyes.

You can still convert the following datas into molecular structure: 
1. SMILES: O=C(O)CSCc1ccccc1
2. InChI: InChI=1/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
3. InChIKey: AWLVTQRRKPBQEQ-UHFFFAOYAW
4. Std. InChI: InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
5. Std. InChIKey: AWLVTQRRKPBQEQ-UHFFFAOYSA-N