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| CAS No.: | 2763-93-1 |
|---|---|
| Name: | 3-BROMO-5-AMINOMETHYLISOXAZOLE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C4H5BrN2O |
| Molecular Weight: | 177 |
| Synonyms: | Isoxazole,5-(aminomethyl)-3-bromo-(7CI);5-(Aminomethyl)-3-bromoisoxazole; |
| Density: | 1.741 g/cm3 |
| Boiling Point: | 284.6 °C at 760 mmHg |
| Flash Point: | 125.9 °C |
| PSA: | 52.05000 |
| LogP: | 1.59610 |
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Specification
The 5-Isoxazolemethanamine,3-bromo- with CAS registry number of 2763-93-1 belongs to the classes of Aminomethyl's; Oxazoles, Isoxazoles & Benzoxazoles; Oxazoles and Isoxazoles & Benzoxazoles.The IUPAC name is 1-(3-bromoisoxazol-5-yl)methanamine. In addition, the formula is C4H5BrN2O and the molecular weight is 176.9993.
Physical properties about this chemical are: (1)ACD/LogP: -0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.09; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 9.08; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.27 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 32.78 cm3; (15)Molar Volume: 101.6 cm3; (16)Polarizability: 12.99 ×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.741 g/cm3; (19)Flash Point: 125.9 °C; (20)Enthalpy of Vaporization: 52.35 kJ/mol; (21)Boiling Point: 284.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00296 mmHg at 25°C.
Preparation of 5-Isoxazolemethanamine,3-bromo-: it can be prepared by 5-chloromethyl-3-bromoisoxazole. This reaction will need reagent 30percent NH4OH and solvent dioxane. The reaction time is 4 hours with ambient temperature. And the yield is about 90%.
Uses of 5-Isoxazolemethanamine,3-bromo-: it can react with methanol to give C-(3-methoxy-isoxazol-5-yl)-methylamine. This reaction will need reagent aq. KOH. And the reaction time is 24 hours with heating. The yield is about 66%.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1noc(c1)CN
(2)InChI: InChI=1/C4H5BrN2O/c5-4-1-3(2-6)8-7-4/h1H,2,6H2
(3)InChIKey: LCFSQWLCIUITOH-UHFFFAOYAG