6,8-DICHLORO-3-FORMYLCHROMONE

The 4H-1-Benzopyran-3-carboxaldehyde,6,8-dichloro-4-oxo-, with the CAS registry number 64481-10-3, is also known as 6,8-Dichlorochromone-3-carboxaldehyde. It belongs to the product categories of Chromones; Coumarin. This chemical's molecular formula is C₁₀H₄Cl₂O₃ and molecular weight is 243.04. Its IUPAC name is called 6,8-dichloro-4-oxochromene-3-carbaldehyde. This chemical is light yellow crystalline powder.

Physical properties of 4H-1-Benzopyran-3-carboxaldehyde,6,8-dichloro-4-oxo-: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.69; (6)ACD/BCF (pH 7.4): 11.69; (7)ACD/KOC (pH 5.5): 202.34; (8)ACD/KOC (pH 7.4): 202.34; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.698; (13)Molar Refractivity: 56.16 cm³; (14)Molar Volume: 145.5 cm³; (15)Surface Tension: 72.7 dyne/cm; (16)Density: 1.669 g/cm³; (17)Flash Point: 180.5 °C; (18)Enthalpy of Vaporization: 64.71 kJ/mol; (19)Boiling Point: 396.7 °C at 760 mmHg; (20)Vapour Pressure: 1.67E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by N,N-dimethyl-formamide and 3-(3,5-dichloro-2-hydroxy-phenyl)-3-oxo-proπonaldehyde. This reaction will need reagent POCl₃. The reaction time is 24 hours with ambient temperature. The yield is about 77%.

Uses of 4H-1-Benzopyran-3-carboxaldehyde,6,8-dichloro-4-oxo-: it can be used to produce 4-(6,8-dichloro-4-oxo-4H-chromen-3-ylmethylene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one by heating. This reaction will need reagent Al₂O₃ with reaction time of 4 min. The yield is about 86%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C2C(=C1Cl)OC=C(C2=O)C=O)Cl
(2)InChI: InChI=1S/C10H4Cl2O3/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-4H
(3)InChIKey: IHCCHRKNCOFDAJ-UHFFFAOYSA-N