CAS No.108511-97-3,4-Aminoisoxazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	108511-97-3
Name:	4-Aminoisoxazole
Article Data:	5

Formula:	C₃H₄N₂O
Molecular Weight:	84.0776
Synonyms:	4-Aminoisoxazole;
Density:	1.241 g/cm³
Melting Point:	130-135 °C (decomp)
Boiling Point:	234.652 °C at 760 mmHg
Flash Point:	95.714 °C
PSA:	52.05000
LogP:	0.83800

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Specification

The 4-Isoxazolamine is an organic compound with the formula C₃H₄N₂O. The systematic name of this chemical is 1,2-oxazol-4-amine. With the CAS registry number 108511-97-3, it is also named as 4-Aminoisoxazole. In addition, the molecular weight is 84.08.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.31; (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): 5; (6)ACD/KOC (pH 7.4): 5; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 52.05 Å²; (11)Index of Refraction: 1.529; (12)Molar Refractivity: 20.88 cm³; (13)Molar Volume: 67.732 cm³; (14)Polarizability: 8.277×10^-24 cm³; (15)Surface Tension: 51.262 dyne/cm; (16)Density: 1.241 g/cm³; (17)Flash Point: 95.714 °C; (18)Enthalpy of Vaporization: 47.14 kJ/mol; (19)Boiling Point: 234.652 °C at 760 mmHg; (20)Vapour Pressure: 0.052 mmHg at 25°C.

Preparation of 4-Isoxazolamine: It can be obtained by N-(4-methoxyphenyl)-N'-(5-methylisoxazol-4-yl)thioharnstoff. This reaction needs reagents Zn, ammonium chloride and solvent H₂O at temperature of 0-5 °C. The yield is 54%.

Uses of 4-Isoxazolamine: It can react with thiocarbonyl dichloride to get isoxazol-4-yl-isothiocyanat. This reaction needs reagent calcium carbonate and solvent CH₂Cl₂, H₂O at temperature of 5-10 °C. The reaction time is 3 hours. The yield is 93%.

People can use the following data to convert to the molecule structure.
1. SMILES:Nc1conc1
2. InChI:InChI=1/C3H4N2O/c4-3-1-5-6-2-3/h1-2H,4H2
3. InChIKey:CVCYZCBJCQXUCN-UHFFFAOYAL