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| CAS No.: | 5535-49-9 |
|---|---|
| Name: | 2-CHLOROETHYL PHENYL SULFIDE |
| Article Data: | 41 |
| Molecular Structure: | |
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| Formula: | C8H9ClS |
| Molecular Weight: | 172.678 |
| Synonyms: | Sulfide,2-chloroethyl phenyl (6CI,7CI,8CI);1-Chloro-2-(phenylthio)ethane;2-(Phenylthio)ethyl chloride;2-Chloroethyl phenyl sulfide;NSC 45458;Phenylhalf-mustard;[(2-Chloroethyl)thio]benzene; |
| EINECS: | 226-891-8 |
| Density: | 1.16 g/cm3 |
| Boiling Point: | 245.7 °C at 760 mmHg |
| Flash Point: | 102 °C |
| Appearance: | CLEAR COLORLESS LIQUID |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 34-36/37/38-20/21/22 |
| Safety: | 26-28-36/37/39-45 |
| Transport Information: | UN 2810 |
| PSA: | 25.30000 |
| LogP: | 3.01750 |
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Specification
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%.
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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