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Basic Information
CAS No.: 321309-31-3
Name: 2,1,3-BENZOTHIADIAZOLE-5-CARBONYL CHLORIDE
Molecular Structure:
Molecular Structure of 321309-31-3 (2,1,3-BENZOTHIADIAZOLE-5-CARBONYL CHLORIDE)
Formula: C7H3ClN2OS
Molecular Weight: 198.633
Synonyms: Benzo-2,1,3-thiadiazole-5-carbonyl chloride;2,1,3-Benzothiadiazole-5-carbonyl chloride;
Density: 1.577 g/cm3
Melting Point: 111ºC
Boiling Point: 297.6 °C at 760 mmHg
Flash Point: 133.8 °C
Hazard Symbols: IrritantXi
Risk Codes: 34
Safety: 26-36/37/39
PSA: 71.09000
LogP: 2.07030
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Specification

The 2,1,3-Benzothiadiazole-5-carbonylchloride, with the CAS registry number 321309-31-3, is also called Benzo-2,1,3-thiadiazole-5-carbonyl chloride. It belongs to the product category of Acid Halide. And the molecular formula of the chemical is C7H3ClN2OS.

The characteristics of 2,1,3-Benzothiadiazole-5-carbonylchloride are as followings: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.54; (6)ACD/BCF (pH 7.4): 18.54; (7)ACD/KOC (pH 5.5): 281.4; (8)ACD/KOC (pH 7.4): 281.4; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 71.09 Å2; (13)Index of Refraction: 1.704; (14)Molar Refractivity: 48.9 cm3; (15)Molar Volume: 125.8 cm3; (16)Polarizability: 19.38×10-24cm3; (17)Surface Tension: 71.7 dyne/cm; (18)Density: 1.577 g/cm3; (19)Flash Point: 133.8 °C; (20)Enthalpy of Vaporization: 53.75 kJ/mol; (21)Boiling Point: 297.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00133 mmHg at 25°C. 
   
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: ClC(=O)c1ccc2nsnc2c1
(2)InChI: InChI=1/C7H3ClN2OS/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H
(3)InChIKey: STVKFABXTFREFG-UHFFFAOYAG