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76426-35-2

Basic Information
CAS No.: 76426-35-2
Name: 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-
Molecular Structure:
Molecular Structure of 76426-35-2 (2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-)
Formula: C16H16O4
Molecular Weight: 272.10
Synonyms: 3',7-Dihydroxy-4'-methoxyflavan;
Density: 1.282 g/cm3
Boiling Point: 482.554 °C at 760 mmHg
Flash Point: 245.64 °C
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    76426-35-2 CAS NO.76426-35-2

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  • 3',7- dihydroxy-4'-methoxyflavan

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Specification

The 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-, with the CAS registry number 76426-35-2, is also known as 3',7-Dihydroxy-4'-methoxyflavan. This chemical's molecular formula is C16H16O4 and molecular weight is 272.10. What's more, its systematic name is called 2-(3-Hydroxy-4-methoxyphenyl)-7-chromanol.

Physical properties about 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)- are: (1)ACD/LogP: 2.197; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.20; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.53; (6)ACD/BCF (pH 7.4): 27.33; (7)ACD/KOC (pH 5.5): 373.47; (8)ACD/KOC (pH 7.4): 370.64; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.92 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 74.918 cm3; (15)Molar Volume: 212.352 cm3; (16)Polarizability: 29.7×10-24cm3; (17)Surface Tension: 54.957 dyne/cm; (18)Density: 1.282 g/cm3; (19)Flash Point: 245.64 °C; (20)Enthalpy of Vaporization: 77.595 kJ/mol; (21)Boiling Point: 482.554 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1ccc(cc1O)C3Oc2cc(O)ccc2CC3)C
(2) InChI: InChI=1S/C16H16O4/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14/h2,4-5,7-9,14,17-18H,3,6H2,1H3
(3) InChIKey: KGTOSQKIOMIICT-UHFFFAOYSA-N