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3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

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Name

3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

EINECS 208-522-2
CAS No. 94105-90-5 Density 1.286 g/cm3
PSA 49.69000 LogP 2.81650
Solubility Soluble in DMSO and methanol or 100% ethanol. Insoluble in water. Melting Point 158-160?C
Formula C15H14O3 Boiling Point 441.7 °C at 760 mmHg
Molecular Weight 242.274 Flash Point 220.9 °C
Transport Information N/A Appearance solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 94105-90-5 ((+/-)-EQUOL) Hazard Symbols N/A
Synonyms

(?à)-Equol;7,4'-Homoisoflavane;NV07a;

Article Data 15

3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol Specification

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

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