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101084-94-0

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Basic Information
CAS No.: 101084-94-0
Name: 5(4H)-Isoxazolone,3-(3-pyridinyl)-(9CI)
Molecular Structure:
Molecular Structure of 101084-94-0 (5(4H)-Isoxazolone,3-(3-pyridinyl)-(9CI))
Formula: C8H6N2O2
Molecular Weight: 162.15
Synonyms: 2-Isoxazolin-5-one,3-(3-pyridyl)- (6CI);3-(3-Pyridyl)isoxazol-5-one;
Density: 1.38 g/cm3
Boiling Point: 278.5 °C at 760 mmHg
Flash Point: 122.3 °C
PSA: 51.55000
LogP: 0.16820
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Specification

The 5(4H)-Isoxazolone,3-(3-pyridinyl)- is an organic compound with the formula C8H6N2O2. The systematic name of this chemical is 3-(Pyridin-3-yl)-1,2-oxazol-5(4H)-one. With the CAS registry number 101084-94-0, it is also named as 3-(3-Pyridinyl)-5(4H)-isoxazolone. The category of the product is Oxazole. Besides, its molecular weight is 162.15.

The physical properties of 5(4H)-Isoxazolone,3-(3-pyridinyl)- are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 12.92; (4)ACD/KOC (pH 7.4): 12.94; (5)#H bond acceptors: 4; (6)#Freely Rotating Bonds: 1; (7)Polar Surface Area: 51.55 Å2; (8)Index of Refraction: 1.646; (9)Molar Refractivity: 42.66 cm3; (10)Molar Volume: 117.4 cm3; (11)Polarizability: 16.91×10-24 cm3; (12)Surface Tension: 53.7 dyne/cm; (13)Density: 1.38 g/cm3; (14)Flash Point: 122.3 °C; (15)Enthalpy of Vaporization: 51.72 kJ/mol; (16)Boiling Point: 278.5 °C at 760 mmHg; (17)Vapour Pressure: 0.00424 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cnc1)C2=NOC(=O)C2
(2)InChI: InChI=1/C8H6N2O2/c11-8-4-7(10-12-8)6-2-1-3-9-5-6/h1-3,5H,4H2
(3)InChIKey: OGXWLRCPBZNTIY-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6N2O2/c11-8-4-7(10-12-8)6-2-1-3-9-5-6/h1-3,5H,4H2
(5)Std. InChIKey: OGXWLRCPBZNTIY-UHFFFAOYSA-N