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4H-1-Benzopyran-3-carboxaldehyde,6,8-dichloro-4-oxo-

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Name

4H-1-Benzopyran-3-carboxaldehyde,6,8-dichloro-4-oxo-

EINECS N/A
CAS No. 64481-10-3 Density 1.669 g/cm3
PSA 47.28000 LogP 2.91230
Solubility N/A Melting Point 169-174 °C
Formula C10H4Cl2O3 Boiling Point 396.7 °C at 760 mmHg
Molecular Weight 243.046 Flash Point 180.5 °C
Transport Information N/A Appearance light yellow crystalline powder
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 64481-10-3 (6,8-DICHLORO-3-FORMYLCHROMONE) Hazard Symbols IrritantXi
Synonyms

6,8-Dichloro-3-formylchromone;

Article Data 8

4H-1-Benzopyran-3-carboxaldehyde,6,8-dichloro-4-oxo- Specification

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

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