CAS No.83259-37-4,Ethanone, 1-(4-isoxazolyl)- (9CI) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83259-37-4
Name:	Ethanone, 1-(4-isoxazolyl)- (9CI)

Formula:	C₅H₅NO₂
Molecular Weight:	111.1
Synonyms:	Ethanone,1-(4-isoxazolyl)-(9CI);
Density:	1.145 g/cm³
Boiling Point:	205.5 °C at 760 mmHg
Flash Point:	78.1 °C
PSA:	43.10000
LogP:	0.87720

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Specification

The 4-Acetylisoxazole, with the CAS registry number 83259-37-4, is also known as Ethanone, 1-(4-isoxazolyl)- (9CI). Its molecular formula is C₅H₅NO₂ and its systematic name is 1-isoxazol-4-ylethanone. Additionally, its product category is Acetylgroup.

Other characteristics of the 4-Acetylisoxazole can be summarised as followings: (1)# of Rule of 5 Violations: 0 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 13.17; (5)ACD/KOC (pH 7.4): 13.17; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 43.1 Å²; (10)Index of Refraction: 1.462; (11)Molar Refractivity: 26.67 cm³; (12)Molar Volume: 96.9 cm³; (13)Polarizability: 10.57×10^-24cm³; (14)Surface Tension: 37.8 dyne/cm; (15)Density: 1.145 g/cm³; (16)Flash Point: 78.1 °C; (17)Enthalpy of Vaporization: 44.17 kJ/mol; (18)Boiling Point: 205.5 °C at 760 mmHg; (19)Vapour Pressure: 0.25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: CC(=O)c1conc1
2.InChI: InChI=1/C5H5NO2/c1-4(7)5-2-6-8-3-5/h2-3H,1H3
3.InChIKey: PULYCJGJKAKCPU-UHFFFAOYAW