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| CAS No.: | 108511-97-3 |
|---|---|
| Name: | 4-Aminoisoxazole |
| Molecular Structure: | |
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| 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%.
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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%.
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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