4H-1-Benzopyran-4-one,2-(4-bromophenyl)-

The 4H-1-Benzopyran-4-one,2-(4-bromophenyl)-, with the CAS registry number 20525-20-6, is also known as 2-(4-Bromophenyl)-4H-1-benzopyran-4-one. It belongs to the product categories of Pharmaceutical Raw Materials; Mono-substituted Flavones; Bases & Related Reagents; Nucleotides. This chemical's molecular formula is C₁₅H₉BrO₂ and molecular weight is 301.13. What's more, both its IUPAC name and systematic name are the same which is called 2-(4-Bromophenyl)chromen-4-one. It is white to off-white cyrstalline solid. It can be used as an aryl hydrocarbon hydroxylase inducer and a phase II detoxifying enzymes, quninone reductase and glutathione S-transferase in cell culture and in different tissues of rats.

Physical properties about 4H-1-Benzopyran-4-one,2-(4-bromophenyl)- are: (1) ACD/LogP: 4.33; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 4.33; (4) ACD/LogD (pH 7.4): 4.33; (5) ACD/BCF (pH 5.5): 1145.8; (6) ACD/BCF (pH 7.4): 1145.8; (7) ACD/KOC (pH 5.5): 5386.5; (8) ACD/KOC (pH 7.4): 5386.533; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 26.3 Å²; (13) Index of Refraction: 1.656; (14) Molar Refractivity: 71.89 cm³; (15) Molar Volume: 195.4 cm³; (16) Surface Tension: 52.7 dyne/cm; (17) Density: 1.54 g/cm³; (18)Flash Point: 199.7 °C; (19) Enthalpy of Vaporization: 65.83 kJ/mol; (20) Boiling Point: 406.6 °C at 760 mmHg; (21) Vapour Pressure: 8.07E-07 mmHg at 25 °C; (22) Melting Point: 174-176 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
(2) InChI: InChI=1/C15H9BrO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H
(3) InChIKey: URZUAHXELZUWFE-UHFFFAOYAC