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1072-48-6

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Basic Information
CAS No.: 1072-48-6
Name: isoxazolin-5-one
Molecular Structure:
Molecular Structure of 1072-48-6 (isoxazolin-5-one)
Formula: C3H3NO2
Molecular Weight: 85.0623
Synonyms: 4H-5-Oxoisoxazole;2-Isoxazolin-5-one(7CI,8CI);
Density: 1.414 g/cm3
Boiling Point: 105.542 °C at 760 mmHg
Flash Point: 35.706 °C
PSA: 38.66000
LogP: -0.64530
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Specification

The 5(4H)-Isoxazolone is an organic compound with the formula C3H3NO2. The systematic name of this chemical is 1,2-Oxazol-5(4H)-one. With the CAS registry number 1072-48-6, it is also named as Isoxazolin-5-one. Besides, its molecular weight is 85.06.

The physical properties of 5(4H)-Isoxazolone are: (1)ACD/LogP: -0.93; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 11; (5)ACD/KOC (pH 7.4): 11; (6)#H bond acceptors: 3; (7)Polar Surface Area: 38.66 Å2; (8)Index of Refraction: 1.548; (9)Molar Refractivity: 19.111 cm3; (10)Molar Volume: 60.155 cm3; (11)Polarizability: 7.576×10-24 cm3; (12)Surface Tension: 50.002 dyne/cm; (13)Density: 1.414 g/cm3; (14)Flash Point: 35.706 °C; (15)Enthalpy of Vaporization: 34.451 kJ/mol; (16)Boiling Point: 105.542 °C at 760 mmHg; (17)Vapour Pressure: 29.402 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C\C=N/O1
(2)InChI: InChI=1/C3H3NO2/c5-3-1-2-4-6-3/h2H,1H2
(3)InChIKey: QBWUTXXJFOIVME-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h2H,1H2
(5)Std. InChIKey: QBWUTXXJFOIVME-UHFFFAOYSA-N