METHYL (PHENYLTHIO)ACETATE

The Acetic acid,2-(phenylthio)-, methyl ester, with the CAS registry number 17277-58-6, has the systematic name of methyl (phenylsulfanyl)acetate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₉H₁₀O₂S.

The characteristics of Acetic acid,2-(phenylthio)-, methyl ester are as followings: (1)ACD/LogP: 1.88; (2)\# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.84; (6)ACD/BCF (pH 7.4): 15.84; (7)ACD/KOC (pH 5.5): 251.37; (8)ACD/KOC (pH 7.4): 251.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 50.51 cm³; (15)Molar Volume: 156.9 cm³; (16)Polarizability: 20.02×10^-24cm³; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 115.3 °C ; (20)Enthalpy of Vaporization: 49.7 kJ/mol; (21)Boiling Point: 259.3 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25°C.

Preparation of Acetic acid,2-(phenylthio)-, methyl ester: This chemical can be prepared by methanol and phenylsulfanyl-acetic acid. The reaction will need reagent H₂SO₄. The reaction time is 74 hours with heating, and the yield is about 92%. 

Uses of Acetic acid,2-(phenylthio)-, methyl ester: It can react with methylmagnesium iodide to produce 2-Methyl-1-(phenylthio)-2-propanol. This reaction will need menstruum diethyl ether. The reaction time is 18 hours with heating, and the yield is about 56%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CSc1ccccc1
(2)InChI: InChI=1/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)InChIKey: MUNSXQQODXYRKI-UHFFFAOYAM