4-BROMO-2-(5-ISOXAZOLYL)PHENOL

The Phenol,4-bromo-2-(5-isoxazolyl)-, with the CAS registry number of 213690-27-8, is also known as 5-(5-Bromo-2-hydroxyphenyl)isoxazole. It belongs to the product categories of Isoxazoles, Oxadiazoles, Oxazoles; Halogenated Heterocycles; Heterocyclic Building Blocks; Isoxazoles; Isoxazoles Building Blocks. This chemical's molecular formula is C₉H₆BrNO₂ and molecular weight is 240.05. What's more, its systematic name is 4-Bromo-2-isoxazol-5-ylphenol. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the Phenol,4-bromo-2-(5-isoxazolyl)- are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 33.67; (6)ACD/BCF (pH 7.4): 28.9; (7)ACD/KOC (pH 5.5): 431.05; (8)ACD/KOC (pH 7.4): 370.02; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.26 Å²; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 50.8 cm³; (15)Molar Volume: 145.3 cm³; (16)Surface Tension: 54.1 dyne/cm; (17)Density: 1.651 g/cm³; (18)Flash Point: 166.4 °C; (19)Enthalpy of Vaporization: 61.98 kJ/mol; (20)Boiling Point: 351.5 °C at 760 mmHg; (21)Vapour Pressure: 2.01E-05 mmHg at 25 °C.

Preparation: this chemical is prepared by 1-(5-Bromo-2-hydroxy-phenyl)-3-diethylamino-propenone. The reaction needs reagent NH₂OH*HCl. The yield is about 83 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(O)c(c1)c2ccno2
(2) InChI: InChI=1/C9H6BrNO2/c10-6-1-2-8(12)7(5-6)9-3-4-11-13-9/h1-5,12H
(3) InChIKey: CZXKAQGBZPKRHU-UHFFFAOYAS