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CAS No.: | 482-82-6 |
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Name: | NORDALBERGIN |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C15H10O4 |
Molecular Weight: | 254.242 |
Synonyms: | Coumarin,6,7-dihydroxy-4-phenyl- (6CI,7CI,8CI);6,7-Dihydroxy-4-phenylcoumarin;Nordalbergin; |
Density: | 1.443 g/cm3 |
Melting Point: | 244 °C |
Boiling Point: | 522.367 °C at 760 mmHg |
Flash Point: | 205.152 °C |
PSA: | 70.67000 |
LogP: | 2.87120 |
The 2H-1-Benzopyran-2-one,6,7-dihydroxy-4-phenyl-, with the CAS registry number 482-82-6, is also known as 6,7-Dihydroxy-4-phenyl-2H-chromen-2-one. It belongs to the product category of Coumarins. This chemical's molecular formula is C15H10O4 and molecular weight is 254.24. What's more, its IUPAC name is called 6,7-Dihydroxy-4-phenylchromen-2-one.
Physical properties about 2H-1-Benzopyran-2-one,6,7-dihydroxy-4-phenyl- are: (1)ACD/LogP: 1.907; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.90; (4)ACD/LogD (pH 7.4): 1.70; (5)ACD/BCF (pH 5.5): 16.44; (6)ACD/BCF (pH 7.4): 10.24; (7)ACD/KOC (pH 5.5): 257.59; (8)ACD/KOC (pH 7.4): 160.55; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 67.97 cm3; (15)Molar Volume: 176.133 cm3; (16)Polarizability: 26.945×10-24 cm3; (17)Surface Tension: 68.22 dyne/cm; (18)Density: 1.443 g/cm3; (19)Flash Point: 205.152 °C; (20)Enthalpy of Vaporization: 82.576 kJ/mol; (21)Boiling Point: 522.367 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 2H-1-Benzopyran-2-one,6,7-dihydroxy-4-phenyl-: this chemical can be prepared by 6,7-dihydroxy-chromen-2-one with diphenylmercury. The reaction occurs with solvent acetonitrile and other condition of irradiation. The reaction time is 8 hours. The yield is 45 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1cc(O)c(O)cc1\C(=C\2)c3ccccc3
(2) InChI: InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H
(3) InChIKey: TZRNJQYCOSMOJS-UHFFFAOYSA-N