1,3,4-Oxadiazole-2(3H)-thione,5-(phenylmethyl)- supplier

Name
5-BENZYL-[1,3,4]OXADIAZOLE-2-THIOL
EINECS
CAS No. 23288-90-6
Article Data24
CAS DataBase
Density 1.32 g/cm³
Solubility
Melting Point
Formula C₉H₈N₂OS
Boiling Point 279 °C at 760 mmHg
Molecular Weight 192.241
Flash Point 122.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms D2-1,3,4-Oxadiazoline-5-thione,2-benzyl- (6CI,8CI);1,3,4-Oxadiazole-2-thiol, 5-benzyl-;5-(Phenylmethyl)-2-thioxo-1,3,4-oxadiazoline;5-Benzyl-1,3,4-oxadiazole-2(3H)-thione;5-Benzyl-[1,3,4]oxadiazole-2-thiol;5-Benzyl-1,3,4-oxadiazol-2-yl hydrosulfide;
PSA 77.72000
LogP 1.94910

1,3,4-Oxadiazole-2(3H)-thione,5-(phenylmethyl)- Specification

The 1,3,4-Oxadiazole-2(3H)-thione,5-(phenylmethyl)-, with the CAS registry number 23288-90-6, is also known as 5-Benzyl-[1,3,4]oxadiazole-2-thiol. This chemical's molecular formula is C₉H₈N₂OS and molecular weight is 192.24. What's more, its systematic name is 5-Benzyl-1,3,4-oxadiazole-2(3H)-thione.

Physical properties of 1,3,4-Oxadiazole-2(3H)-thione,5-(phenylmethyl)- are: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): -0.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.95; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 56.92 Å²; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 53.74 cm³; (15)Molar Volume: 144.9 cm³; (16)Polarizability: 21.3×10^-24cm³; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 122.5 °C; (20)Enthalpy of Vaporization: 51.76 kJ/mol; (21)Boiling Point: 279 °C at 760 mmHg; (22)Vapour Pressure: 0.00413 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC2=NNC(=S)O2
(2)InChI: InChI=1S/C9H8N2OS/c13-9-11-10-8(12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)
(3)InChIKey: ARGIBMBTIISQNH-UHFFFAOYSA-N

Product Name

5-BENZYL-[1,3,4]OXADIAZOLE-2-THIOL

1,3,4-Oxadiazole-2(3H)-thione,5-(phenylmethyl)- Specification

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