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CAS No.: | 94105-90-5 |
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Name: | (+/-)-EQUOL |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C15H14O3 |
Molecular Weight: | 242.274 |
Synonyms: | (?à)-Equol;7,4'-Homoisoflavane;NV07a; |
EINECS: | 208-522-2 |
Density: | 1.286 g/cm3 |
Melting Point: | 158-160?C |
Boiling Point: | 441.7 °C at 760 mmHg |
Flash Point: | 220.9 °C |
Solubility: | Soluble in DMSO and methanol or 100% ethanol. Insoluble in water. |
Appearance: | solid |
PSA: | 49.69000 |
LogP: | 2.81650 |
The 2H-1-Benzopyran-7-ol,3,4-dihydro-3-(4-hydroxyphenyl)-, also known as 3-(4-Hydroxyphenyl)-7-chromanol, is the organic compound with the formula C15H14O3. With the CAS registry number 94105-90-5, its systematic name is 3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol. The substance is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from strong oxides.
Physical properties of 2H-1-Benzopyran-7-ol,3,4-dihydro-3-(4-hydroxyphenyl)-: (1)ACD/LogP: 2.98; (2)ACD/LogD (pH 5.5): 2.98; (3)ACD/LogD (pH 7.4): 2.98; (4)ACD/BCF (pH 5.5): 108.98; (5)ACD/BCF (pH 7.4): 108.41; (6)ACD/KOC (pH 5.5): 999.87; (7)ACD/KOC (pH 7.4): 994.59; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.644; (12)Molar Refractivity: 68.23 cm3; (13)Molar Volume: 188.3 cm3; (14)Surface Tension: 58.7 dyne/cm; (15)Density: 1.286 g/cm3; (16)Flash Point: 220.9 °C; (17)Enthalpy of Vaporization: 72.6 kJ/mol; (18)Boiling Point: 441.7 °C at 760 mmHg; (19)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