4 6-DICHLORO-3-FORMYLCOUMARIN 97

The 4,6-Dichloro-3-formylcoumarin, with the CAS registry number 51069-87-5, is also known as 4,6-Dichloro-2-oxochromene-3-carbaldehyde. It belongs to the product categories of Building Blocks; Coumarins; Coumarins Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks. This chemical's molecular formula is C₁₀H₄Cl₂O₃ and molecular weight is 243.045. What's more, its systematic name is called 4,6-Dichloro-2-oxo-2H-chromene-3-carbaldehyde. It should be kept in a cold and dry place.

Physical properties about 4,6-Dichloro-3-formylcoumarin are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 36.45; (6)ACD/BCF (pH 7.4): 36.45; (7)ACD/KOC (pH 5.5): 456.53; (8)ACD/KOC (pH 7.4): 456.53; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 54.53 cm³; (15)Molar Volume: 152.9 cm³; (16)Surface Tension: 58.6 dyne/cm; (17)Density: 1.58 g/cm³; (18)Flash Point: 188.6 °C; (19)Enthalpy of Vaporization: 66.49 kJ/mol; (20)Boiling Point: 412.3 °C at 760 mmHg; (21)Vapour Pressure: 5.25E-07 mmHg at 25 °C.

Uses of 4,6-Dichloro-3-formylcoumarin: it is used to produce other chemicals. For example, it is used to produce 2-Chlor-9-methyl-6H-[1]benzopyrano[4,3-b]chinolin-6-on. The reaction occurs with reagent AlCl₃, solvent tetrahydrofuran and other condition of heating for 0.25 hours. The yield is 51 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ccc1OC(=O)/C(=C(/Cl)c1c2)C=O
(2) InChI: InChI=1/C10H4Cl2O3/c11-5-1-2-8-6(3-5)9(12)7(4-13)10(14)15-8/h1-4H
(3) InChIKey: OKMFWQALBSVSDG-UHFFFAOYAM