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CAS No.: | 98027-17-9 |
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Name: | 4-Isoxazolecarbonitrile,5-amino-(6CI,9CI) |
Molecular Structure: | |
Formula: | C4H3N3O |
Molecular Weight: | 109.087 |
Synonyms: | 4-Isoxazolecarbonitrile,5-amino-(6CI,9CI);5-Aminoisoxazole-4-carbonitrile ,97%;5-amino-4-isoxazolecarbonitrile(SALTDATA: FREE);4-Isoxazolecarbonitrile,5-aMino-;5-Amino-4-cyanoisoxazole;NSC 220469 |
Density: | 1.39 g/cm3 |
Boiling Point: | 378.1 °C at 760 mmHg |
Flash Point: | 182.5 °C |
Risk Codes: | 20/21/22 |
Safety: | 36/37 |
PSA: | 75.84000 |
LogP: | 0.70968 |
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The 5-Amino-isoxazole-4-carbonitrile is an organic compound with the formula C4H3N3O. The IUPAC name of this chemical is 5-amino-1,2-oxazole-4-carbonitrile. With the CAS registry number 98027-17-9, it is also named as 4-Isoxazolecarbonitrile, 5-amino-. The product's categories are Nitrile; Isoxazole Series.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.00; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 53.06 Å2; (7)Index of Refraction: 1.556; (8)Molar Refractivity: 25.21 cm3; (9)Molar Volume: 78.3 cm3; (10)Polarizability: 9.99×10-24 cm3; (11)Surface Tension: 76.4 dyne/cm; (12)Enthalpy of Vaporization: 62.6 kJ/mol; (13)Vapour Pressure: 6.42E-06 mmHg at 25°C; (14)Tautomer Count: 3; (15)Exact Mass: 109.027612; (16)MonoIsotopic Mass: 109.027612; (17)Topological Polar Surface Area: 75.8; (18)Heavy Atom Count: 8; (19)Complexity: 127.
Uses of 5-Amino-isoxazole-4-carbonitrile: It can react with dimethoxymethyl-dimethyl-amine to get 4-cyano-5-N,N-dimthylaminomethyleneaminoisoxazole. This reaction should react at ambient temperature. The reaction time is 15 min. The yield is 88%.
People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1c(onc1)N
2. InChI:InChI=1/C4H3N3O/c5-1-3-2-7-8-4(3)6/h2H,6H2
3. InChIKey:HAZRYIRJNFYOLH-UHFFFAOYAC
4. Std. InChI:InChI=1S/C4H3N3O/c5-1-3-2-7-8-4(3)6/h2H,6H2
5. Std. InChIKey:HAZRYIRJNFYOLH-UHFFFAOYSA-N