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| CAS No.: | 87-05-8 |
|---|---|
| Name: | 7-Ethoxy-4-methyl-2H-chromen-2-one |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C12H12O3 |
| Molecular Weight: | 204.225 |
| Synonyms: | Coumarin,7-ethoxy-4-methyl- (6CI,8CI);4-Methyl-7-ethoxycoumarin;4-Methylumbelliferoneethyl ether;7-Ethoxy-4-methyl-2H-1-benzopyran-2-one;7-Ethoxy-4-methylcoumarin;NSC 60561; |
| EINECS: | 201-721-5 |
| Density: | 1.163 g/cm3 |
| Melting Point: | 113-114 °C |
| Boiling Point: | 351.4 °C at 760 mmHg |
| Flash Point: | 146.2 °C |
| Hazard Symbols: |
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| Safety: | 24/25 |
| PSA: | 39.44000 |
| LogP: | 2.50010 |
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- Total:33 Page 1 of 1 1
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Specification
The 7-Ethoxy-4-methyl-2H-chromen-2-one with the cas number 87-05-8 is also called 4-Methyl-7-ethoxycoumarin. Its EINECS registry number is 201-721-5. This chemical belongs to the following product categories: (1)Coumarins; (2)API intermediates. This chemical is soluble in DMF.
The properties of the chemical are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 94.26; (6)ACD/BCF (pH 7.4): 94.26; (7)ACD/KOC (pH 5.5): 901.25; (8)ACD/KOC (pH 7.4): 901.25; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 55.78 cm3; (15)Molar Volume: 175.5 cm3; (16)Polarizability: 22.11×10-24cm3; (17)Surface Tension: 39.6 dyne/cm; (18)Enthalpy of Vaporization: 59.61 kJ/mol; (19)Vapour Pressure: 4.12×10-5 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of 7-ethoxy-chromen-2-one and dimethyl sulfoxide. This reaction is Methylation. This reaction needs solvent 2-methyl-propan-2-ol at UV-irradiation. The reaction time is 15 hours. The yield is 50%.
Uses: This chemical can prepare 7-ethoxy-3-chloromethyl-4-methylcoumarin. The yield is 45%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/2Oc1cc(OCC)ccc1\C(=C\2)C
(2)InChI: InChI=1/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3
(3)InChIKey: NKRISXMDKXBVRJ-UHFFFAOYAE