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| CAS No.: | 98-31-7 |
|---|---|
| Name: | 3,4-DICHLOROBENZENESULFONYL CHLORIDE |
| Molecular Structure: | |
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|
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| Formula: | C6H3Cl3O2S |
| Molecular Weight: | 245.514 |
| Synonyms: | 3,4-Dichlorobenzene-1-sulfonylchloride;NSC 2651;Benzenesulfonyl chloride, 3,4-dichloro-; |
| EINECS: | 202-656-5 |
| Density: | 1.636 g/cm3 |
| Melting Point: | 20-22 °C |
| Boiling Point: | 315 °C at 760 mmHg |
| Flash Point: | 144.3 °C |
| Appearance: | Clear colorless to light yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-27-28-36/37/39-45 |
| Transport Information: | UN 2920 8/PG 2 |
| PSA: | 42.52000 |
| LogP: | 4.00170 |
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Specification
The Benzenesulfonyl chloride, 3,4-dichloro-, with the CAS registry number 98-31-7 and EINECS registry number 202-656-5, has the systemaic name of 3,4-dichlorobenzenesulfonyl chloride. And the molecular formula of this chemical is C6H3Cl3O2S. It is a kind of clear colorless to light yellow liquid which is also sensitive to moisture, and belongs to the following product categories: Benzenesulfonyl chloride; Benzene derivates; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. What's more, it should be stored in the refrigerator.
The physical properties of Benzenesulfonyl chloride, 3,4-dichloro- are as following: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.68; (4)ACD/LogD (pH 7.4): 3.68; (5)ACD/BCF (pH 5.5): 370.89; (6)ACD/BCF (pH 7.4): 370.89; (7)ACD/KOC (pH 5.5): 2402.52; (8)ACD/KOC (pH 7.4): 2402.52; (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: 1.581; (14)Molar Refractivity: 50.05 cm3; (15)Molar Volume: 149.9 cm3; (16)Polarizability: 19.84×10-24cm3; (17)Surface Tension: 48.8 dyne/cm; (18)Density: 1.636 g/cm3; (19)Flash Point: 144.3 °C; (20)Enthalpy of Vaporization: 53.41 kJ/mol; (21)Boiling Point: 315 °C at 760 mmHg; (22)Vapour Pressure: 0.00083 mmHg at 25°C.
Uses of Benzenesulfonyl chloride, 3,4-dichloro-: It can react with aniline to produce 3,4-dichloro-benzenesulfonic acid anilide. This reaction will need solvent tetrahydrofuran. The reaction time is 0.5 hours with heating, and the yield is about 57%.
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; Take off immediately all contaminated clothing; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1Cl)S(Cl)(=O)=O
(2)InChI: InChI=1/C6H3Cl3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H
(3)InChIKey: NYIBPWGZGSXURD-UHFFFAOYAM