ETHYL (PHENYLTHIO)ACETATE

The Acetic acid,2-(phenylthio)-, ethyl ester, with the CAS registry number 7605-25-6, has the systematic nane of ethyl (phenylsulfanyl)acetate. It belongs to the following product categories: Esters; Phenyls & Phenyl-Het; Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C₁₀H₁₂O₂S.

The characteristics of Acetic acid,2-(phenylthio)-, ethyl ester are as followings: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 40.13; (6)ACD/BCF (pH 7.4): 40.13; (7)ACD/KOC (pH 5.5): 489.07; (8)ACD/KOC (pH 7.4): 489.07; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 55.14 cm³; (15)Molar Volume: 173.3 cm³; (16)Polarizability: 21.86×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 122.8 °C; (20)Enthalpy of Vaporization: 51.49 kJ/mol; (21)Boiling Point: 276.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00481 mmHg at 25°C.

Preparation of Acetic acid,2-(phenylthio)-, ethyl ester: This chemical can be prepared by diazoacetic acid ethyl ester and benzenethiol. The reaction will need catalyst MeReO₃, and the menstruum benzene. The reaction time is 3 days with ambient temperature, and the yield is about 96%. 

Uses of Acetic acid,2-(phenylthio)-, ethyl ester: It can react with methanol to produce methoxy-phenylsulfanyl-acetic acid ethyl ester. This reaction will need reagent Et₃N^.3HF, the menstruum methanol. The reaction temperature is 17°C, and the yield is about 84%.   

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CSc1ccccc1
(2)InChI: InChI=1/C10H12O2S/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
(3)InChIKey: SEDRTXNDGKRHBL-UHFFFAOYAF