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| CAS No.: | 520-28-5 |
|---|---|
| Name: | 5-HYDROXY-7-METHOXYFLAVONE |
| Article Data: | 34 |
| Molecular Structure: | |
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| Formula: | C16H12O4 |
| Molecular Weight: | 268.269 |
| Synonyms: | Flavone,5-hydroxy-7-methoxy- (7CI,8CI);2-Phenyl-5-hydroxy-7-methoxychromone;5-Hydroxy-7-methoxyflavone;7-Methoxy-5-hydroxyflavone;NSC 80687;Techtochrysin;Techtochrysine;Tectochrysin; |
| Density: | 1.329 g/cm3 |
| Melting Point: | 166-168 °C |
| Boiling Point: | 487.4 °C at 760 mmHg |
| Flash Point: | 186.8 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 59.67000 |
| LogP: | 3.17420 |
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Specification
The 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl-, with the CAS registry number 520-28-5, is also known as 5-Hydroxy-7-methoxyflavone. It belongs to the product category of Di-substituted Flavones. This chemical's molecular formula is C16H12O4 and molecular weight is 268.26. What's more, its IUPAC name is 5-Hydroxy-7-methoxy-2-phenylchromen-4-one.
Physical properties about 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl- are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 123.55; (6)ACD/BCF (pH 7.4): 11.42; (7)ACD/KOC (pH 5.5): 1052.67; (8)ACD/KOC (pH 7.4): 97.32; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 72.76 cm3; (15)Molar Volume: 201.7 cm3; (16)Polarizability: 28.84×10-24 cm3; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.329 g/cm3; (19)Flash Point: 186.8 °C; (20)Enthalpy of Vaporization: 78.2 kJ/mol; (21)Boiling Point: 487.4 °C at 760 mmHg; (22)Vapour Pressure: 4E-10 mmHg at 25 °C.
Preparation of 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl-: this chemical is prepared by (E)-α-Bromo-2'-hydroxy-4', 6'-dimethoxychalcone. The reaction time is 0.5 hour with reaction temperature of 150 °C. The yield is about 55 %.
Uses of 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl-: it is used to produce other chemicals. For example, it is used to produce 7-Methoxy-2-phenyl-5-(3, 4, 5-tris-benzyloxy-6-benzyloxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one. This reaction needs catalyst Trimethylsilyl trifluoromethanesulfonate and solvent CH2Cl2. This reaction needs two steps, the reaction conditions are 1) -30 °C, 30 min; 2) to r.t., 3 h. The yield is about 44 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1c3c(O/C(=C/1)c2ccccc2)cc(OC)cc3O
(2) InChI: InChI=1/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
(3) InChIKey: IRZVHDLBAYNPCT-UHFFFAOYAP