3-BROMOCHROMONE

The 4H-1-Benzopyran-4-one,3-bromo-, with the CAS registry number 49619-82-1, has the systematic name of 3-bromo-4H-chromen-4-one. It belongs to the following product categories: Chromones; Benzopyrans; BenzopyransHeterocyclic Building Blocks; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks. And the molecular formula of the chemical is C₉H₅BrO₂.

The characteristics of 4H-1-Benzopyran-4-one,3-bromo- are as followings: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.18; (6)ACD/BCF (pH 7.4): 12.18; (7)ACD/KOC (pH 5.5): 208.33; (8)ACD/KOC (pH 7.4): 208.33; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 47.54 cm³; (15)Molar Volume: 129.4 cm³; (16)Polarizability: 18.84×10^-24cm³; (17)Surface Tension: 56.4 dyne/cm; (18)Density: 1.738 g/cm³; (19)Flash Point: 116.8 °C; (20)Enthalpy of Vaporization: 50.76 kJ/mol; (21)Boiling Point: 269.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00724 mmHg at 25°C.

Uses of 4H-1-Benzopyran-4-one,3-bromo-: It can react with piperidine to produce 3-πperidin-1-yl-chromen-4-one. This reaction will need reagent K₂CO₃, and the menstruum acetonitrile. And the yield is about 70%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1c2c(O/C=C1/Br)cccc2
(2)InChI: InChI=1/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
(3)InChIKey: IQIGYNPOESZBDJ-UHFFFAOYAF