CAS No.221054-79-1,R-Equol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	221054-79-1
Name:	R-Equol
Article Data:	39

Formula:	C₁₅H₁₄O₃
Molecular Weight:	242.27
Synonyms:	3,4-dihydro-3R-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol;
EINECS:	208-522-2
Density:	1.286 g/cm³
Melting Point:	189-190 °C
Boiling Point:	441.7 °C at 760 mmHg
Flash Point:	220.9 °C
Appearance:	White to Off-White Solid
PSA:	49.69000
LogP:	2.81650

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Specification

This chemical is called (R)-Equol, and it can also be named as (R,S)-Equol. With the molecular formula of C₁₅H₁₄O₃, its molecular weight is 242.27. The CAS registry number of this chemical is 221054-79-1, and its product categories are Iso-Flavones; Chiral Reagents; Heterocycles; Metabolites & Impurities; Metabolites. Additionally, the EINECS number of this chemical is 208-522-2.

Other characteristics of the (R)-Equol can be summarised as followings: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 108.98; (6)ACD/BCF (pH 7.4): 108.41; (7)ACD/KOC (pH 5.5): 999.87; (8)ACD/KOC (pH 7.4): 994.59; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 68.23 cm³; (15)Molar Volume: 188.3 cm³; (16)Polarizability: 27.05×10^-24cm³; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.286 g/cm³; (19)Flash Point: 220.9 °C; (20)Enthalpy of Vaporization: 72.6 kJ/mol; (21)Boiling Point: 441.7 °C at 760 mmHg; (22)Vapour Pressure: 2.05E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Oc1ccc(cc1)C2Cc3c(OC2)cc(O)cc3
2.InChI: InChI=1/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
3.InChIKey: ADFCQWZHKCXPAJ-UHFFFAOYAA