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CAS No.: | 175203-78-8 |
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Name: | 5-CHLORO-2,1,3-BENZOXADIAZOLE-4-SULFONYL CHLORIDE |
Molecular Structure: | |
Formula: | C6H2Cl2N2O3S |
Molecular Weight: | 253.065 |
Synonyms: | 5-Chloro-2,1,3-benzoxadiazole-4-sulfonylchloride;2,1,3-Benzoxadiazole-4-sulfonyl chloride, 5-chloro-; |
Density: | 1.789 g/cm3 |
Melting Point: | 73 °C |
Boiling Point: | 381.5 °C at 760 mmHg |
Flash Point: | 184.5 °C |
Hazard Symbols: | Xi; C |
Risk Codes: | C:Corrosive; "> C:Corrosive; |
Safety: | 26 |
PSA: | 81.44000 |
LogP: | 2.88450 |
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The 2,1,3-Benzoxadiazole-4-sulfonylchloride, 5-chloro-, with the CAS registry number 175203-78-8, has the systematic name of 5-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride. It belongs to the product category of Benzenesulfonyl chloride. And the molecular formula of the chemical is C6H2Cl2N2O3S.
The characteristics of 2,1,3-Benzoxadiazole-4-sulfonylchloride, 5-chloro- are as followings: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 14.06; (6)ACD/BCF (pH 7.4): 14.06; (7)ACD/KOC (pH 5.5): 230.83; (8)ACD/KOC (pH 7.4): 230.83; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 81.44 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 50.86 cm3; (15)Molar Volume: 141.3 cm3; (16)Polarizability: 20.16×10-24cm3; (17)Surface Tension: 71 dyne/cm; (18)Density: 1.789 g/cm3; (19)Flash Point: 184.5 °C; (20)Enthalpy of Vaporization: 60.52 kJ/mol; (21)Boiling Point: 381.5 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClS(=O)(=O)c1c(Cl)ccc2nonc12
(2)InChI: InChI=1/C6H2Cl2N2O3S/c7-3-1-2-4-5(10-13-9-4)6(3)14(8,11)12/h1-2H
(3)InChIKey: ZFBZICACMDZKNQ-UHFFFAOYAG