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40077-67-6

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Basic Information
CAS No.: 40077-67-6
Name: [2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PHENYL]AMINE
Article Data: 9
Molecular Structure:
Molecular Structure of 40077-67-6 ([2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PHENYL]AMINE)
Formula: C14H11N3O
Molecular Weight: 237.261
Synonyms: [2-(3-Phenyl-1,2,4-oxadiazol-5-yl)phenyl]amine;
Density: 1.239 g/cm3
Melting Point: 131-132 °C(Solv: methanol (67-56-1))
Boiling Point: 438.272 °C at 760 mmHg
Flash Point: 218.859 °C
PSA: 64.94000
LogP: 3.56700
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Specification

The Benzenamine, 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-, with the CAS registry number 40077-67-6, is also known as [2-(3-Phenyl-1,2,4-oxadiazol-5-yl)phenyl]amine. This chemical's molecular formula is C14H11N3O and molecular weight is 237.26. What's more, its systematic name is called 2-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline.

Physical properties about Benzenamine, 2-(3-phenyl-1,2,4-oxadiazol-5-yl)- are: (1)ACD/LogP: 2.819; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 81.79; (6)ACD/BCF (pH 7.4): 81.79; (7)ACD/KOC (pH 5.5): 814.18; (8)ACD/KOC (pH 7.4): 814.19; (9)#H bond acceptors: 4 ; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12) Polar Surface Area: 64.94 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 68.155 cm3; (15)Molar Volume: 191.525 cm3; (16)Polarizability: 27.019×10-24cm3 ; (17)Surface Tension: 55.221 dyne/cm; (18)Density: 1.239 g/cm3; (19)Flash Point: 218.859 °C; (20)Enthalpy of Vaporization: 69.503 kJ/mol; (21)BoilingPoint: 438.272 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C

You can still convert the following datas into molecular structure:
(1) SMILES: n1c(onc1c2ccccc2)c3ccccc3N
(2) InChI: InChI=1S/C14H11N3O/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H,15H2
(3) InChIKey: BEKMTRPOJAKFPZ-UHFFFAOYSA-N