CAS No.73713-79-8,2,1,3-BENZOTHIADIAZOLE-4-SULFONYL CHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	73713-79-8
Name:	2,1,3-BENZOTHIADIAZOLE-4-SULFONYL CHLORIDE
Article Data:	5

Formula:	C₆H₃ClN₂O₂S₂
Molecular Weight:	234.687
Synonyms:	4-Chlorosulfonyl-2,1,3-benzothiadiazole;Benzo[c]-1,2,5-thiadiazole-4-sulfonyl chloride;2,1,3-benzothiadiazole-4-sulfonyl chloride;2,1,3-Benzothiadiazole-4-sulfonyl chloride;
Density:	1.723 g/cm³
Melting Point:	148 °C
Boiling Point:	359.4 °C at 760 mmHg
Flash Point:	171.2 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39
PSA:	96.54000
LogP:	2.69960

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Specification

The 2,1,3-Benzothiadiazole-4-sulfonylchloride, with the CAS registry number 73713-79-8, has the systematic name of 2,1,3-benzothiadiazole-4-sulfonyl chloride. It belongs to the following product categories: Sulfonylhalide; Oxadiazoles & Thiadiazoles; Sulphonyl Chlorides; Benzenesulfonyl chloride; Oxadiazoles & Thiadiazoles; Sulphonyl Chlorides. And the molecular formula of the chemical is C₆H₃ClN₂O₂S₂.

The characteristics of 2,1,3-Benzothiadiazole-4-sulfonylchloride are as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 12.57; (6)ACD/BCF (pH 7.4): 12.57; (7)ACD/KOC (pH 5.5): 213.02; (8)ACD/KOC (pH 7.4): 213.02; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 96.54 Å²; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 51.69 cm³; (15)Molar Volume: 136.1 cm³; (16)Polarizability: 20.49×10^-24cm³; (17)Surface Tension: 76.8 dyne/cm; (18)Density: 1.723 g/cm³; (19)Flash Point: 171.2 °C; (20)Enthalpy of Vaporization: 58.12 kJ/mol; (21)Boiling Point: 359.4 °C at 760 mmHg; (22)Vapour Pressure: 4.94E-05 mmHg at 25°C.

Uses of 2,1,3-Benzothiadiazole-4-sulfonylchloride: It can be used to produce 4,4'-di(benzo-2,1,3-thiadiazoline)disulfide. This reaction will need reagent hydriodic acid, and the menstruum acetic acid. The reaction time is 12 hours with ambient temperature, and the yield is about 85%.

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 if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClS(=O)(=O)c1cccc2nsnc12
(2)InChI: InChI=1/C6H3ClN2O2S2/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
(3)InChIKey: CXAICGCTHOWKPP-UHFFFAOYAC

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05519,