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| CAS No.: | 6295-35-8 |
|---|---|
| Name: | 6-METHOXY-4-METHYLCOUMARIN |
| Article Data: | 33 |
| Molecular Structure: | |
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|
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| Formula: | C11H10O3 |
| Molecular Weight: | 190.199 |
| Synonyms: | Coumarin,6-methoxy-4-methyl- (6CI,7CI,8CI);6-Methoxy-4-methylcoumarin;NSC 11841; |
| Density: | 1.195 g/cm3 |
| Melting Point: | 163-167 °C (lit. ) |
| Boiling Point: | 351.6 °C at 760 mmHg |
| Flash Point: | 146.3 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 39.44000 |
| LogP: | 2.11000 |
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- Total:20 Page 1 of 1 1
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Specification
The 2H-1-Benzopyran-2-one, 6-methoxy-4-methyl-, with the CAS registry number of 6295-35-8, is also known as 4-methyl-6-methoxycoumarin and Aurora KA-3744. This chemical's molecular formula is C11H10O3 and molecular weight is 190.2. What's more, its IUPAC name is 6-Methoxy-4-methylchromen-2-one.
Physical properties about are: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.556; (8)Molar Refractivity: 51.14 cm3; (9)Molar Volume: 159 cm3; (10)Polarizability: 20.27×10-24 cm3; (11)Surface Tension: 40.2 dyne/cm; (12)Density: 1.195 g/cm3; (13)Flash Point: 146.3 °C; (14)Enthalpy of Vaporization: 59.64 kJ/mol; (15)Boiling Point: 351.6 °C at 760 mmHg; (16)Melting Point: 163-167 °C (lit. ); (17)Vapour Pressure: 4.05E-05 mmHg at 25°C.
Uses: it is used to produce other chemicals. For example, it is used to produce 6-Methoxy-4-methyl-5-nitro-coumarin and 6-Methoxy-4-methyl-7-nitro-chromen-2-one. The reaction needs reagent Ceruim(IV) ammonium nitrate and solvent Acetonitrile. The reaction time is 20 hours with reaction temperature of 100 °C. The yield is about 64%.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1ccc(OC)cc1\C(=C\2)C
(2) InChI: InChI=1/C11H10O3/c1-7-5-11(12)14-10-4-3-8(13-2)6-9(7)10/h3-6H,1-2H3
(3) InChIKey: KNGPIBWCWOQBEK-UHFFFAOYAR