Benzene,[(2-chloroethyl)thio]- (5535-49-9)

The [(2-Chloroethyl)thio]benzene, with the CAS registry number 5535-49-9 and EINECS registry number 226-891-8, has the systematic name of [(2-chloroethyl)sulfanyl]benzene. The molecular formula of the chemical is C₈H₉ClS.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.16; (5)ACD/BCF (pH 5.5): 149.25; (6)ACD/BCF (pH 7.4): 149.25; (7)ACD/KOC (pH 5.5): 1252.24; (8)ACD/KOC (pH 7.4): 1252.24; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.3 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 48.85 cm³; (15)Molar Volume: 148.4 cm³; (16)Polarizability: 19.36×10^-24cm³; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 102 °C; (20)Enthalpy of Vaporization: 46.33 kJ/mol; (21)Boiling Point: 245.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0443 mmHg at 25°C.

Preparation of [(2-Chloroethyl)thio]benzene: This chemical can be prepared by 2-phenylsulfanyl-ethanol. The reaction will need reagent 2,4,6-trichloro[1,3,5]triazone and DMF, and the menstruum CH₂Cl₂. The reaction time is 48 hour with temperature of 25°C, and the yield  is about 98%. 

 Uses of [(2-Chloroethyl)thio]benzene: It can produce 1,2-bis-phenylsulfanyl-ethane. This reaction will need reagent sodium cyanide, and the menstruum dimethylformamide. The reaction time is 5 hour with temperature of 70°C, and the yield  is about 98%.    

You should be cautious while dealing with this chemical: (1)Causes burns; (2)Harmful by inhalation, in contact with skin and if swallowed ; (3)Irritating to eyes, respiratory system and skin; (4)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (5)After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); (6)In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); (7)Wear suitable protective clothing, gloves and eye/face protection.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClCCSc1ccccc1
(2)InChI: InChI=1/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: QDXIHHOPZFCEAP-UHFFFAOYAB