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| CAS No.: | 607-71-6 |
|---|---|
| Name: | 4-Methylcumarin |
| Molecular Structure: | |
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| Formula: | C10H8O2 |
| Molecular Weight: | 160.172 |
| Synonyms: | NSC 20100;Coumarin,4-methyl- (6CI,7CI,8CI);4-Methyl-2H-1-benzopyran-2-one;4-Methylchromen-2-one; |
| EINECS: | 210-141-1 |
| Density: | 1.185 g/cm3 |
| Melting Point: | 79.0 to 83.0 °C |
| Boiling Point: | 296.895 °C at 760 mmHg |
| Flash Point: | 120.635 °C |
| Appearance: | White needle crystal |
| PSA: | 30.21000 |
| LogP: | 2.10140 |
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- Total:31 Page 1 of 1 1
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Specification
The 4-Methylcoumarin, with the CAS registry number 607-71-6, is also known as 4-Methyl-2H-chromen-2-one. It belongs to the classification code of Drug / Therapeutic Agent. Its EINECS registry number is 210-141-1. This chemical's molecular formula is C10H8O2 and molecular weight is 160.17. What's more, its IUPAC name is called 4-Methylchromen-2-one.
Physical properties about 4-Methylcoumarin are: (1)ACD/LogP: 2.176; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.55; (6)ACD/BCF (pH 7.4): 26.55; (7)ACD/KOC (pH 5.5): 363.90; (8)ACD/KOC (pH 7.4): 363.90; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 44.471 cm3; (15)Molar Volume: 135.081 cm3; (16)Polarizability: 17.63×10-24cm3; (17)Surface Tension: 41.075 dyne/cm; (18)Density: 1.186 g/cm3; (19)Flash Point: 120.635 °C; (20)Enthalpy of Vaporization: 53.671 kJ/mol; (21)Boiling Point: 296.895 °C at 760 mmHg; (22)Vapour Pressure: 0.00100 mmHg at 25 °C.
Preparation of 4-Methylcoumarin: this chemical can be prepared by acetoacetic acid ethyl ester with phenol. This reaction needs reagent montmorillonite K-10 at temperature of 150 °C. The reaction time is 10 hours.
Uses of 4-Methylcoumarin: it is used to produce other chemicals. For example, it can produce 4-methyl-chromene-2-thione. The reaction occurs with reagent P2S5 and other condition of heating for 2 hours. The yield is 56 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1ccccc1\C(=C\2)C
(2) InChI: InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3
(3) InChIKey: PSGQCCSGKGJLRL-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 1691mg/kg (1691mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 83, Pg. 1124, 1963. | |
| mouse | LD50 | subcutaneous | 1088mg/kg (1088mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 76, Pg. 186, 1956. |