CAS No.491-71-4,CHRYSOERIOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	491-71-4
Name:	CHRYSOERIOL
Article Data:	34

Formula:	C₁₆H₁₂O₆
Molecular Weight:	300.268
Synonyms:	4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-;
EINECS:	207-742-6
Density:	1.512 g/cm³
Melting Point:	>300°C (dec.)
Boiling Point:	574.3 °C at 760 mmHg
Flash Point:	219.4 °C
PSA:	100.13000
LogP:	2.58540

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Specification

The 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, with the CAS registry number 491-71-4, is also known as 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-. It belongs to the product categorie of Tetra-substituted Flavones. Its EINECS registry number is 207-742-6. This chemical's molecular formula is C₁₆H₁₂O₆ and molecular weight is 300.2629. What's more, both its IUPAC name and systematic name are the same which is called 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

Physical properties about 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one are: (1)ACD/LogP: 1.81; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 12.07; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 198.75; (8)ACD/KOC (pH 7.4): 13.54; (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: 1.697; (14)Molar Refractivity: 76.53 cm³; (15)Molar Volume: 198.5 cm³; (16)Polarizability: 30.33×10^-24cm³; (17)Surface Tension: 72.8 dyne/cm; (18)Density: 1.512 g/cm³; (19)Flash Point: 219.4 °C; (20)Enthalpy of Vaporization: 89.24 kJ/mol; (21)Boiling Point: 574.3 °C at 760 mmHg; (22):Melting Point: >300 °C (dec.); (23): Vapour Pressure: 8.61E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1c3c(O/C(=C/1)c2ccc(O)c(OC)c2)cc(O)cc3O
(2) InChI: InChI=1/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
(3) InChIKey: SCZVLDHREVKTSH-UHFFFAOYAS