CAS No.864680-71-7,3-(4-aMinophenyl)-1,2,4-oxadiazol-5(4H)-one-HCl Suppliers

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Basic Information

Molecular Structure:
CAS No.:	864680-71-7
Name:	3-(4-aMinophenyl)-1,2,4-oxadiazol-5(4H)-one-HCl
Article Data:	8

Formula:	C₈H₇N₃O₂
Molecular Weight:	177.162
Synonyms:	3-(4-Aminophenyl)-1,2,4-oxadiazol-5(4H)-one;
Density:	1.55 g/cm³
Boiling Point:	314.543 °C at 760 mmHg
Flash Point:	144.031 °C
PSA:	84.91000
LogP:	1.19330

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Specification

The 1,2,4-Oxadiazol-5(2H)-one,3-(4-aminophenyl)-, with CAS registry number 864680-71-7, has the systematic name of 3-(4-aminophenyl)-1,2,4-oxadiazol-5(2H)-one. Its molecular weight is 177.1601. And the chemical formula of this chemical is C₈H₇N₃O₂.

Physical properties of 1,2,4-Oxadiazol-5(2H)-one,3-(4-aminophenyl)-: (1)ACD/LogP: 0.09; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 9; (6)ACD/KOC (pH 7.4): 4; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 76.71 Å²; (11)Index of Refraction: 1.708; (12)Molar Refractivity: 44.576 cm³; (13)Molar Volume: 114.279 cm³; (14)Polarizability: 17.671×10^-24cm³; (15)Surface Tension: 65.534 dyne/cm; (16)Density: 1.55 g/cm³; (17)Flash Point: 144.031 °C; (18)Enthalpy of Vaporization: 55.571 kJ/mol; (19)Boiling Point: 314.543 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2\N=C(\c1ccc(N)cc1)NO2
(2)InChI: InChI=1/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,9H2,(H,10,11,12)
(3)InChIKey: DCTSCCYMGLMYKY-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,9H2,(H,10,11,12)
(5)Std. InChIKey: DCTSCCYMGLMYKY-UHFFFAOYSA-N