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306936-90-3

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Basic Information
CAS No.: 306936-90-3
Name: 5-[4-(TERT-BUTYL)PHENYL]-1,3,4-OXADIAZOLE-2-THIOL
Article Data: 7
Molecular Structure:
Molecular Structure of 306936-90-3 (5-[4-(TERT-BUTYL)PHENYL]-1,3,4-OXADIAZOLE-2-THIOL)
Formula: C12H14N2OS
Molecular Weight: 234.322
Synonyms: F2146-0017;
Density: 1.19 g/cm3
Boiling Point: 295.8 °C at 760 mmHg
Flash Point: 132.7 °C
PSA: 77.72000
LogP: 3.32280
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Specification

The 1,3,4-Oxadiazole-2(3H)-thione,5-[4-(1,1-dimethylethyl)phenyl]-, with the CAS registry number 306936-90-3, is also known as 5-(4-tert-Butylphenyl)-1,3,4-oxadiazole-2-thiol. This chemical's molecular formula is C12H14N2OS and molecular weight is 234.3174. Its systematic name is called 5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2(3H)-thione.

Physical properties of 1,3,4-Oxadiazole-2(3H)-thione,5-[4-(1,1-dimethylethyl)phenyl]-: (1)ACD/LogP: 2.83; (2)ACD/LogD (pH 5.5): 2.8; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 77.77; (5)ACD/BCF (pH 7.4): 12.38; (6)ACD/KOC (pH 5.5): 768.94; (7)ACD/KOC (pH 7.4): 122.44; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.605; (12)Molar Refractivity: 67.54 cm3; (13)Molar Volume: 196.1 cm3; (14)Surface Tension: 38.2 dyne/cm; (15)Density: 1.19 g/cm3; (16)Flash Point: 132.7 °C; (17)Enthalpy of Vaporization: 53.56 kJ/mol; (18)Boiling Point: 295.8 °C at 760 mmHg; (19)Vapour Pressure: 0.00149 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1O\C(=N/N1)c2ccc(cc2)C(C)(C)C
(2)InChI: InChI=1/C12H14N2OS/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(16)15-10/h4-7H,1-3H3,(H,14,16)
(3)InChIKey: ATIYHEZPBLMRNI-UHFFFAOYAD