CAS No 531-95-3 , (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol Search by region : Germany

Name: (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Synonyms: 531-95-3; (S)-3-(4-Hydroxyphenyl)chroman-7-ol; CCRIS 9222; 4',7-Isoflavandiol; EINECS 208-522-2; CHEMBL198877; (-)-Equol; (S)-Equol;(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol;
CAS Registry Number:531-95-3
Melting Point: 189-190°C
Density: 1.286 g/cm³
Refractive index: 1.644
Water Solubility: Soluble in DMSO, methanol, or ethanol.
Safety Statements: Mutation data reported. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating vapors.
EINECS: 208-522-2
Molecular Weight: 242.26986
InchiKey: ADFCQWZHKCXPAJ-GFCCVEGCSA-N
InChI: InChI=1S/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/t12-/m1/s1
Molecular Formula: C₁₅H₁₄O₃
Molecular Structure:

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531-95-3 Equol

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531-95-3 (+-)-Equol

(+-)-Equol
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References of (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

Title: Equol
CAS Registry Number: 531-95-3
CAS Name: 3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol
Synonyms: 4￠,7-isoflavandiol; 4￠,7-dihydroxyisoflavan; 7-hydroxy-3-(4￠-hydroxyphenyl)chroman
Molecular Formula: C15H14O3
Molecular Weight: 242.27
Percent Composition: C 74.36%, H 5.82%, O 19.81%
Literature References: Isoln from mare's urine: G. F. Marrian, G. A. D. Haslewood, Biochem. J. 26, 1226 (1932); from human urine: M. Axelson et al., ibid. 201, 353 (1982). Physical description: eidem, ibid. 29, 1586 (1935); F. Wessely et al., Monatsh. Chem. 71, 215 (1938). Structure: F. Wessely, F. Prillinger, Ber. 72B, 629 (1939); E. L. Anderson, G. F. Marrian, J. Biol. Chem. 127, 649 (1939). Abs config: H. Suginome, Bull. Chem. Soc. Jpn. 39, 409 (1966). Prepn of (±)-form: J. A. Lamberton et al., Aust. J. Chem. 31, 455 (1978).
Properties: Crystals from aq ethanol, mp 189-190.5°. [a]D -21.5°.
Melting point: mp 189-190.5°
Optical Rotation: [a]D -21.5°