3-acetyl-6-bromo-2H-chromen-2-one

The 2H-1-Benzopyran-2-one,3-acetyl-6-bromo-, with the CAS registry number of 2199-93-1, is also known as 3-Acetyl-6-bromocoumarin 98%. This chemical's molecular formula is C₁₁H₇BrO₃ and molecular weight is 267.08. What's more, its IUPAC name is 3-Acetyl-6-bromochromen-2-one. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the 2H-1-Benzopyran-2-one,3-acetyl-6-bromo- are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 43.37 Å²; (7)Index of Refraction: 1.614; (8)Molar Refractivity: 56.65 cm³; (9)Molar Volume: 162.5 cm³; (10)Surface Tension: 52.8 dyne/cm; (11)Density: 1.643 g/cm³; (12)Flash Point: 220.7 °C; (13)Enthalpy of Vaporization: 69.85 kJ/mol; (14)Boiling Point: 441.3 °C at 760 mmHg; (15)Vapour Pressure: 5.51E-08 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 6-Bromo-3-[1,8]naphthyridin-2-yl-chromen-2-one. This reaction needs reagent Acetic acid. The reaction time is 4 h. The yield is about 80 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. Besides, it is harmful if swallowed.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc1OC(=O)/C(=C\c1c2)C(=O)C
(2) InChI: InChI=1/C11H7BrO3/c1-6(13)9-5-7-4-8(12)2-3-10(7)15-11(9)14/h2-5H,1H3
(3) InChIKey: XFQYOFLFNKCHLG-UHFFFAOYAJ