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| CAS No.: | 124498-15-3 |
|---|---|
| Name: | 3-BROMO-5-(CHLOROMETHYL)ISOXAZOLE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C4H3BrClNO |
| Molecular Weight: | 196.431 |
| Synonyms: | 3-Bromo-5-chloromethylisoxazole; |
| Density: | 1.796 g/cm3 |
| Boiling Point: | 277.2 °C at 760 mmHg |
| Flash Point: | 121.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 26.03000 |
| LogP: | 2.17590 |
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- Total:19 Page 1 of 1 1
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Specification
The Isoxazole, 3-bromo-5-(chloromethyl)-, with the CAS registry number of 124498-15-3, is also known as 3-Bromo-5-(chloromethyl)isoxazole. It belongs to the product categories of Methyl Halides; Oxazoles, Isoxazoles & Benzoxazoles; Methyl Halides; Oxazoles, Isoxazoles & Benzoxazoles. This chemical's molecular formula is C4H3BrClNO and molecular weight is 196.43. What's more, its IUPAC name is 3-Bromo-5-(chloromethyl)-1, 2-oxazole. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Isoxazole, 3-bromo-5-(chloromethyl)- are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.18; (6)ACD/BCF (pH 7.4): 4.18; (7)ACD/KOC (pH 5.5): 96.93; (8)ACD/KOC (pH 7.4): 96.93; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.03 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 34.09 cm3; (15)Molar Volume: 109.3 cm3; (16)Surface Tension: 43.7 dyne/cm; (17)Density: 1.796 g/cm3; (18)Flash Point: 121.5 °C; (19)Enthalpy of Vaporization: 49.51 kJ/mol; (20)Boiling Point: 277.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00772 mmHg at 25 °C.
Preparation of Isoxazole, 3-bromo-5-(chloromethyl)-: this chemical is prepared by reaction of 2, 3-Dichloro-propene with Hydroxy-carbonimidic acid dibromide. The reaction needs reagent KHCO3 and solvent Ethyl acetate. The yield is about 80 %.
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Uses of Isoxazole, 3-bromo-5-(chloromethyl)-: it is used to produce other chemicals. For example, it is used to produce C-(3-bromo-isoxazol-5-yl)-methylamine at ambient temperature. The reaction needs reagent 30 % NH4OH and solvent Dioxane. The reaction time is 4 hours 4. The yield is about 90 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: ClCc1onc(Br)c1
(2) InChI: InChI=1/C4H3BrClNO/c5-4-1-3(2-6)8-7-4/h1H,2H2
(3) InChIKey: GQKKVODIBXQDQL-UHFFFAOYAR