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63857-85-2

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Basic Information
CAS No.: 63857-85-2
Name: 5-(4-Chlorophenyl)-1,3,4-thiadiazole-2-thiol, 96%
Article Data: 13
Molecular Structure:
Molecular Structure of 63857-85-2 (5-(4-Chlorophenyl)-1,3,4-thiadiazole-2-thiol, 96%)
Formula: C8H5ClN2S2
Molecular Weight: 228.726
Synonyms: NSC137056;AC1NNXX6;AKOS003677661;NSC-137056;5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione;63857-85-2
Density: 1.56 g/cm3
Melting Point: 205-208℃
Boiling Point: 326.4 °C at 760 mmHg
Flash Point: 151.2 °C
PSA: 89.01000
LogP: 3.52110
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Specification

The 5-(4-Chlorophenyl)-3H-1,3,4-thiadiazole-2-thione is an organic compound with the formula C8H5ClN2S2. The IUPAC name of this chemical is 5-(4-Chlorophenyl)-3H-1,3,4-thiadiazole-2-thione. With the CAS registry number 63857-85-2, it is also named as 5-(4-Chlorophenyl)-1,3,4-thiadiazole-2-thiol. Besides, its molecular weight is 228.72.

The physical properties of 5-(4-Chlorophenyl)-3H-1,3,4-thiadiazole-2-thione are: (1)ACD/LogP: 2.09; (2)ACD/LogD (pH 5.5): 1.93; (3)ACD/LogD (pH 7.4): 0.65; (4)ACD/BCF (pH 5.5): 15.69; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 224.71; (7)ACD/KOC (pH 7.4): 11.91; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 72.99 Å2; (12)Index of Refraction: 1.759; (13)Molar Refractivity: 60.15 cm3; (14)Molar Volume: 146.2 cm3; (15)Polarizability: 23.84×10-24 cm3; (16)Surface Tension: 56.1 dyne/cm; (17)Density: 1.56 g/cm3; (18)Flash Point: 151.2 °C; (19)Enthalpy of Vaporization: 56.86 kJ/mol; (20)Boiling Point: 326.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000216 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1S\C(=N/N1)c2ccc(Cl)cc2
(2)InChI: InChI=1/C8H5ClN2S2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
(3)InChIKey: NGMTZWFKSLNRMT-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H5ClN2S2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
(5)Std. InChIKey: NGMTZWFKSLNRMT-UHFFFAOYSA-N