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21511-25-1

Basic Information
CAS No.: 21511-25-1
Name: GERALDOL
Molecular Structure:
Molecular Structure of 21511-25-1 (GERALDOL)
Formula: C16H12O6
Molecular Weight: 300.268
Synonyms: 3, 7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone;
EINECS: 244-414-1
Density: 1.538 g/cm3
Melting Point: >300 °C
Boiling Point: 559.8 °C at 760 mmHg
Flash Point: 213.5 °C
Hazard Symbols: IrritantXi
PSA: 100.13000
LogP: 2.58540
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Specification

The 4H-1-Benzopyran-4-one, 3, 7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, with the CAS registry number of 21511-25-1, is also known as 3, 7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone. It belongs to the product category of Flavanols and its EINECS registry number is 244-414-1. This chemical's molecular formula is C16H12O6 and molecular weight is 300.26. What's more, its IUPAC name is 3, 7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one. In addition, this chemical may cause inflammation to the skin or other mucous membranes. 

Physical properties about 4H-1-Benzopyran-4-one, 3, 7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 26.49; (6)ACD/BCF (pH 7.4): 6.37; (7)ACD/KOC (pH 5.5): 359.09; (8)ACD/KOC (pH 7.4): 86.35; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.22 Å2; (13)Index of Refraction: 1.709; (14)Molar Refractivity: 76.23 cm3; (15)Molar Volume: 195.1 cm3; (16)Polarizability: 30.22×10-24 cm3; (17)Surface Tension: 77 dyne/cm; (18)Density: 1.538 g/cm3; (19)Flash Point: 213.5 °C; (20)Enthalpy of Vaporization: 88.62 kJ/mol; (21)Boiling Point: 559.8 °C at 760 mmHg; (22)Vapour Pressure: 2.28E-13 mmHg at 25 °C.

You can still convert the following data into molecular structure:
(1) SMILES: O=C1c3c(O/C(=C1/O)c2ccc(O)c(OC)c2)cc(O)cc3
(2) InChI: InChI=1/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3
(3) InChIKey: WRFQRUBJBPLPAM-UHFFFAOYAW