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63684-99-1

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Basic Information
CAS No.: 63684-99-1
Name: 1-(3,4-DICHLOROPHENYL)-5-MERCAPTO-1H-TETRAZOLE
Article Data: 1
Molecular Structure:
Molecular Structure of 63684-99-1 (1-(3,4-DICHLOROPHENYL)-5-MERCAPTO-1H-TETRAZOLE)
Formula: C7H4Cl2N4S
Molecular Weight: 247.108
Synonyms: 1-(3,4-Dichlorophenyl)-1H-tetrazole-5-thiol;
EINECS: 264-414-5
Density: 1.75 g/cm3
Melting Point: 148-150 °C
Boiling Point: 339.6 °C at 760 mmHg
Flash Point: 159.2 °C
Appearance: white to slight-yellowish fibrous crystalline powder
Hazard Symbols: F
PSA: 82.40000
LogP: 2.25780
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Specification

The 5H-Tetrazole-5-thione, 1-(3, 4-dichlorophenyl)-1, 2-dihydro-, with the CAS registry number 63684-99-1, is also known as 1-(3, 4-Dichlorophenyl)-1H-tetrazole-5-thiol. Its EINECS registry number is 264-414-5. This chemical's molecular formula is C7H4Cl2N4S and molecular weight is 247.1. What's more, its IUPAC name is 1-(3, 4-Dichlorophenyl)-2H-tetrazole-5-thione. In addition, it must be stored in airtight containers and placed in a dry, cool place at 2-10 °C. Meanwhile, it should be kept away from oxidant, light, heat, ignition source, electrostatic charge.

Physical properties about 5H-Tetrazole-5-thione, 1-(3, 4-dichlorophenyl)-1, 2-dihydro- are: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 12; (6)ACD/BCF (pH 7.4): 12; (7)ACD/KOC (pH 5.5): 206.09; (8)ACD/KOC (pH 7.4): 206.09; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.29 Å2; (13)Index of Refraction: 1.787; (14)Molar Refractivity: 59.34 cm3; (15)Molar Volume: 140.4 cm3; (16)Polarizability: 23.52×10-24 cm3; (17)Surface Tension: 62.4 dyne/cm; (18)Density: 1.75 g/cm3; (19)Flash Point: 159.2 °C; (20)Enthalpy of Vaporization: 58.31 kJ/mol; (21)Boiling Point: 339.6 °C at 760 mmHg; (22)Vapour Pressure: 9.1E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C2/N=N\NN2c1cc(Cl)c(Cl)cc1
(2) InChI: InChI=1/C7H4Cl2N4S/c8-5-2-1-4(3-6(5)9)13-7(14)10-11-12-13/h1-3H,(H,10,12,14)
(3) InChIKey: CAFFRONNGPFZKV-UHFFFAOYAO