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| CAS No.: | 2888-06-4 |
|---|---|
| Name: | 3-Chlorobenzenesulfonyl chloride |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C6H4Cl2O2S |
| Molecular Weight: | 211.069 |
| Synonyms: | Benzenesulfonylchloride, m-chloro- (6CI,7CI,8CI);3-Chlorobenzene-1-sulfonyl chloride;3-Chlorophenylsulfonyl chloride;m-Chlorobenzenesulfonyl chloride; |
| EINECS: | 220-753-0 |
| Density: | 1.529 g/cm3 |
| Melting Point: | 21 °C |
| Boiling Point: | 295.2 °C at 760 mmHg |
| Flash Point: | 132.3 °C |
| Appearance: | Clear yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 42.52000 |
| LogP: | 3.34830 |
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Specification
The 3-Chlorobenzenesulfonyl chloride, with the CAS registry number 2888-06-4 and EINECS registry number 220-753-0, is also called 3-Chlorobenzenesulphonyl chloride. And the molecular formula of this chemical is C6H4Cl2O2S. It is a kind of clear yellow liquid which is also sensitive to moisture, and belongs to the following product categories: Phenyls & Phenyl-Het; Sulphonyl Chlorides; Benzenesulfonyl chloride; Phenyls & Phenyl-Het; Sulphonyl Chlorides; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds.
The physical properties of 3-Chlorobenzenesulfonyl chloride are as following: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 103.04; (6)ACD/BCF (pH 7.4): 103.04; (7)ACD/KOC (pH 5.5): 960.53; (8)ACD/KOC (pH 7.4): 960.53; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 45.22 cm3; (15)Molar Volume: 138 cm3; (16)Polarizability: 17.92×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.529 g/cm3; (19)Flash Point: 132.3 °C; (20)Enthalpy of Vaporization: 51.34 kJ/mol; (21)Boiling Point: 295.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00273 mmHg at 25°C.
Uses of 3-Chlorobenzenesulfonyl chloride: It can react with methanol; sodium salt to produce 3-chloro-benzenesulfonic acid methyl ester. This reaction will need solvent methanol and tetrahydrofuran. The reaction time is 2 hours with temperature of 25°C, and the yield is about 70%.
You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(Cl)(=O)c1cc(Cl)ccc1
(2)InChI: InChI=1/C6H4Cl2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H
(3)InChIKey: OINWZUJVEXUHCC-UHFFFAOYAT