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705-21-5

Basic Information
CAS No.: 705-21-5
Name: 3,5-Dichlorobenzenesulfonyl chloride
Article Data: 2
Molecular Structure:
Molecular Structure of 705-21-5 (3,5-Dichlorobenzenesulfonyl chloride)
Formula: C6H3Cl3O2S
Molecular Weight: 245.514
Synonyms: 3,5-Dichlorobenzene-1-sulfonylchloride;3,5-Dichlorobenzenesulfonyl chloride;3,5-Dichlorophenylsulfonylchloride;
EINECS: -0
Density: 1.363 g/cm3
Melting Point: 53-57 ºC
Boiling Point: 334.4 °C at 760 mmHg
Flash Point: 156 °C
Appearance: beige low melting solid
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45
Transport Information: UN 1759
PSA: 42.52000
LogP: 4.00170
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Specification

The systematic name of this chemical is 3,5-dichlorobenzenesulfonyl chloride. With the CAS registry number 705-21-5, it is also named as Benzenesulfonyl chloride, 3,5-dichloro-. The product's categories are Fluorobenzene; Benzenesulfonyl Chloride; Benzene Derivates; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. It is beige low melting solid which is sensitive to moisture. Additionally, this chemical should be sealed in the container which is filled with inert gas and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.93; (4)ACD/LogD (pH 7.4): 3.93; (5)ACD/BCF (pH 5.5): 568.99; (6)ACD/BCF (pH 7.4): 568.99; (7)ACD/KOC (pH 5.5): 3263.69; (8)ACD/KOC (pH 7.4): 3263.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.581; (13)Molar Refractivity: 50.05 cm3; (14)Molar Volume: 149.9 cm3; (15)Polarizability: 19.84×10-24 cm3; (16)Surface Tension: 48.8 dyne/cm; (17)Enthalpy of Vaporization: 55.45 kJ/mol; (18)Vapour Pressure: 0.000249 mmHg at 25°C.

Uses of 3,5-Dichlorobenzenesulfonyl chloride: It can react with tert-butyl L-prolinate to get 1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid tert-butyl ester. This reaction needs reagent NEt(iPr)2, DMAP and solvent CH2Cl2. The yield is 94%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)  

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(cc(Cl)c1)S(Cl)(=O)=O
2. InChI:InChI=1/C6H3Cl3O2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H 
3. InChIKey:RJSQINMKOSOUGT-UHFFFAOYAP
4. Std. InChI:InChI=1S/C6H3Cl3O2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H 
5. Std. InChIKey:RJSQINMKOSOUGT-UHFFFAOYSA-N