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

Name
1,3,4-Oxadiazole-2(3H)-thione, 5-(4-nitrophenyl)-
EINECS
CAS No. 23766-30-5
Article Data40
CAS DataBase
Density 1.66 g/cm³
Solubility
Melting Point
Formula C₈H₅N₃O₃S
Boiling Point 339.5 °C at 760 mmHg
Molecular Weight 223.212
Flash Point 159.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,3,4-Oxadiazole-2-thiol,5-(p-nitrophenyl)- (8CI);D2-1,3,4-Oxadiazoline-5-thione, 2-(p-nitrophenyl)- (6CI,7CI);2-(p-Nitrophenyl)-1,3,4-oxadiazoline-5-thione;2-Mercapto-5-p-nitrophenyl-1,3,4-oxadiazole;5-(4-Nitrophenyl)-1,3,4-oxadiazole-2(3H)-thione;5-(4-Nitrophenyl)-1,3,4-oxadiazole-2-thione;NSC 516837;5-(4-Nitro-phenyl)-[1,3,4]oxadiazole-2-thiol;
PSA 119.73000
LogP 2.83060

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

The 1,3,4-Oxadiazole-2(3H)-thione,5-(4-nitrophenyl)-, with the CAS registry number 23766-30-5, is also known as 5-(4-Nitro-phenyl)-[1,3,4]oxadiazole-2-thiol. This chemical's molecular formula is C₈H₅N₃O₃S and molecular weight is 223.21. What's more, its systematic name is 5-(4-Nitrophenyl)-1,3,4-oxadiazole-2(3H)-thione.

Physical properties of 1,3,4-Oxadiazole-2(3H)-thione,5-(4-nitrophenyl)- are: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.47; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 102.74 Å²; (12)Index of Refraction: 1.751; (13)Molar Refractivity: 54.79 cm³; (14)Molar Volume: 134.3 cm³; (15)Polarizability: 21.72×10^-24cm³; (16)Surface Tension: 68.5 dyne/cm; (17)Density: 1.66 g/cm³; (18)Flash Point: 159.1 °C; (19)Enthalpy of Vaporization: 58.29 kJ/mol; (20)Boiling Point: 339.5 °C at 760 mmHg; (21)Vapour Pressure: 9.17E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C2=NNC(=S)O2)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H5N3O3S/c12-11(13)6-3-1-5(2-4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15)
(3)InChIKey: ABSVCMBOXHMZPV-UHFFFAOYSA-N

Product Name

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

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

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