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14736-59-5

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Basic Information
CAS No.: 14736-59-5
Name: 4-HYDROXY-5,7-DIMETHOXY-3-(4'-METHOXYPHENYL)COUMARIN
Article Data: 5
Molecular Structure:
Molecular Structure of 14736-59-5 (4-HYDROXY-5,7-DIMETHOXY-3-(4'-METHOXYPHENYL)COUMARIN)
Formula: C18H16O6
Molecular Weight: 328.321
Synonyms: Coumarin,4-hydroxy-5,7-dimethoxy-3-(p-methoxyphenyl)- (6CI,8CI);5,7-Dimethoxy-4-hydroxy-3-(4-methoxyphenyl)coumarin;NSC 240921;4-Hydroxy-5,7-dimethoxy-3-(4-methoxyphenyl)-2H-chromen-2-one;
Density: 1.333 g/cm3
Melting Point: 243-245 °C(Solv: acetic acid (64-19-7))
Boiling Point: 529.6 °C at 760 mmHg
Flash Point: 194.3 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 78.13000
LogP: 3.19140
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Specification

The 2H-1-Benzopyran-2-one,4-hydroxy-5,7-dimethoxy-3-(4-methoxyphenyl)-, with the CAS registry number 14736-59-5, is also known as 5,7-Dimethoxy-4-hydroxy-3-(4-methoxyphenyl)coumarin. This chemical's molecular formula is C18H16O6 and molecular weight is 328.32. What's more, its systematic name is 2-hydroxy-5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one.

Physical properties of 2H-1-Benzopyran-2-one,4-hydroxy-5,7-dimethoxy-3-(4-methoxyphenyl)- are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 0.02; (5)ACD/BCF (pH 5.5): 7.51; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 74.64; (8)ACD/KOC (pH 7.4): 1.29; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 74.22 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 85.82 cm3; (15)Molar Volume: 246.2 cm3; (16)Polarizability: 34.02×10-24cm3; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.333 g/cm3; (19)Flash Point: 202.3 °C; (20)Enthalpy of Vaporization: 87.24 kJ/mol; (21)Boiling Point: 549.2 °C at 760 mmHg; (22)Vapour Pressure: 6.74E-13 mmHg at 25°C.

Preparation of 2H-1-Benzopyran-2-one,4-hydroxy-5,7-dimethoxy-3-(4-methoxyphenyl)-: this chemical can be prepared by 4-hydroxy-5,7-dimethoxy-coumarin and p-Methoxyphenyl-lead triacetate. This reaction time is 12 hours. The yield is about 81%.

2H-1-Benzopyran-2-one,4-hydroxy-5,7-dimethoxy-3-(4-methoxyphenyl)- can be prepared by 4-hydroxy-5,7-dimethoxy-coumarin and p-Methoxyphenyl-lead triacetate

When you are using this chemical, please be cautious about it as the following:
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. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=C(C=C1)C2=C(OC3=CC(=CC(=C3C2=O)OC)OC)O
(2)InChI: InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)15-17(19)16-13(23-3)8-12(22-2)9-14(16)24-18(15)20/h4-9,20H,1-3H3
(3)InChIKey: BIOJLWYOPJFJQU-UHFFFAOYSA-N