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| CAS No.: | 938-09-0 |
|---|---|
| Name: | 2-Chloroethyl Phenyl Sulfone |
| Molecular Structure: | |
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| Formula: | C8H9ClO2S |
| Molecular Weight: | 204.677 |
| Synonyms: | Sulfone,2-chloroethyl phenyl (6CI,7CI,8CI);(2-Chloroethanesulfonyl)benzene;1-Chloro-2-(phenylsulfonyl)ethane;2-(Phenylsulfonyl)ethyl chloride;2-Chloro-1-(phenylsulfonyl)ethane;2-Chloroethyl phenyl sulfone;NSC 145234;NSC 207409;NSC 236821;Phenyl b-chloroethyl sulfone;b-Chloroethyl phenyl sulfone; |
| EINECS: | 213-337-5 |
| Density: | 1.286 g/cm3 |
| Melting Point: | 55-57 °C(lit.) |
| Boiling Point: | 358.7 °C at 760 mmHg |
| Flash Point: | 170.7 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23/24/25 |
| Safety: | 26-36/37/39-45 |
| PSA: | 42.52000 |
| LogP: | 2.77990 |
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Specification
The 2-Chloroethyl Phenyl Sulfone, with the CAS registry number 938-09-0 and EINECS registry number 213-337-5, has the systematic name of [(2-chloroethyl)sulfonyl]benzene. It belongs to the following product categories: Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry. And the molecular formula of the chemical is C8H9ClO2S.
The characteristics of 2-Chloroethyl Phenyl Sulfone are as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.84; (6)ACD/BCF (pH 7.4): 4.84; (7)ACD/KOC (pH 5.5): 107.6; (8)ACD/KOC (pH 7.4): 107.6; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 49.66 cm3; (15)Molar Volume: 159.1 cm3; (16)Polarizability: 19.68×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.286 g/cm3; (19)Flash Point: 170.7 °C; (20)Enthalpy of Vaporization: 58.04 kJ/mol; (21)Boiling Point: 358.7 °C at 760 mmHg; (22)Vapour Pressure: 5.18E-05 mmHg at 25°C.
Uses of 2-Chloroethyl Phenyl Sulfone: It can react with pyrrole-2-carbaldehyde to produce 1-[2-(Phenylsulfonyl)ethyl]-2-pyrrolcarbaldehyd. This reaction will need reagent 50% sodium hydride in oil, and the menstruum dimethylformamide. The reaction time is 6 hours with ambient temperature, and the yield is about 84%.
You should be cautious while dealing with this chemical. It is toxic 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 if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. What's more, if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1)CCCl
(2)InChI: InChI=1/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: NUJGORANFDSMOL-UHFFFAOYAQ