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31130-15-1

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Basic Information
CAS No.: 31130-15-1
Name: 5-(4-METHYLPHENYL)-1 3 4-OXADIAZOLE-2-&
Article Data: 52
Molecular Structure:
Molecular Structure of 31130-15-1 (5-(4-METHYLPHENYL)-1 3 4-OXADIAZOLE-2-&)
Formula: C9H8N2OS
Molecular Weight: 192.241
Synonyms: 1,3,4-Oxadiazole-2-thiol,5-p-tolyl- (8CI);4-(p-Methylphenyl)-2-mercapto-1,3,4-oxadiazole;5-(4-Methylphenyl)-1,3,4-oxadiazole-2(3H)-thione;5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thiol;5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thione;5-(p-Methylphenyl)-2-mercapto-1,3,4-oxadiazole;5-(p-Tolyl)-1,3,4-oxadiazole-2-thione;5-p-Methylphenyl-2-mercapto-1,3,4-oxodiazole;
Density: 1.33 g/cm3
Melting Point: 214-218 °C(lit.)
Boiling Point: 262.6 °C at 760 mmHg
Flash Point: 112.6 °C
Hazard Symbols: IrritantXi
PSA: 77.72000
LogP: 2.33370
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Specification

The 1,3,4-Oxadiazole-2(3H)-thione,5-(4-methylphenyl)-, with the CAS registry number 31130-15-1, is also known as 1,3,4-Oxadiazole-2(3H)-thione. It belongs to the product categories of Heterocyclic Building Blocks; Laser DyesBuilding Blocks; Organic Electronics and Photonics; Oxadiazoles; Photonic and Optical Materials. This chemical's molecular formula is C9H8N2OS and molecular weight is 192.24. What's more, its systematic name is 5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thiol. The product should be sealed and stored in containers which are placed in cool, ventilated and dry places.

Physical properties of 1,3,4-Oxadiazole-2(3H)-thione,5-(4-methylphenyl)- are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 0.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.57; (8)ACD/KOC (pH 7.4): 1.17; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 56.92 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 53.55 cm3; (15)Molar Volume: 144.1 cm3; (16)Polarizability: 21.23×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 112.6 °C; (20)Enthalpy of Vaporization: 50.04 kJ/mol; (21)Boiling Point: 262.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0108 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1O\C(=N/N1)c2ccc(cc2)C
(2)InChI: InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
(3)InChIKey: RCICTPARDQGART-UHFFFAOYSA-N