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Name
3-(3-NITROPHENYL)-5-(2-THIENYL)-1,2,4-OXADIAZOLE
- EINECS
- CAS No. 218144-79-7
- Density 1.433 g/cm3
- Solubility
- Melting Point 160℃
- Formula C12H7N3O3S
- Boiling Point 466.2 °C at 760 mmHg
- Molecular Weight 273.27
- Flash Point 235.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms 3-(3-NITROPHENYL)-5-(2-THIENYL)-1,2,4-OXADIAZOLE;BUTTPARK 96\57-93;3-(3-Nitrophenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
- PSA 112.98000
- LogP 3.89650
1,2,4-Oxadiazole,3-(3-nitrophenyl)-5-(2-thienyl)- Specification
This chemical is called 1,2,4-Oxadiazole,3-(3-nitrophenyl)-5-(2-thienyl)-, and its systematic name is 3-(3-nitrophenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole. With the molecular formula of C12H7N3O3S, its molecular weight is 273.27. The CAS registry number of this chemical is 218144-79-7.
Other characteristics of the 1,2,4-Oxadiazole,3-(3-nitrophenyl)-5-(2-thienyl)- can be summarised as followings: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 408.21; (6)ACD/BCF (pH 7.4): 408.21; (7)ACD/KOC (pH 5.5): 2573.18; (8)ACD/KOC (pH 7.4): 2573.18; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 112.98 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 68.84 cm3; (15)Molar Volume: 190.5 cm3; (16)Polarizability: 27.29×10-24cm3; (17)Surface Tension: 62 dyne/cm; (18)Density: 1.433 g/cm3; (19)Flash Point: 235.7 °C; (20)Enthalpy of Vaporization: 70 kJ/mol; (21)Boiling Point: 466.2 °C at 760 mmHg; (22)Vapour Pressure: 2.02E-08 mmHg at 25°C..
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c3cccc(c1noc(n1)c2sccc2)c3
2.InChI: InChI=1/C12H7N3O3S/c16-15(17)9-4-1-3-8(7-9)11-13-12(18-14-11)10-5-2-6-19-10/h1-7H
3.InChIKey: SQURSOAJNRVVBR-UHFFFAOYAP
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