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68454-15-9

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Basic Information
CAS No.: 68454-15-9
Name: 2H-1-Benzopyran-2-one, 7,8-bis(acetyloxy)-4-methyl-
Molecular Structure:
Molecular Structure of 68454-15-9 (2H-1-Benzopyran-2-one, 7,8-bis(acetyloxy)-4-methyl-)
Formula: C14H12O6
Molecular Weight: 276.246
Synonyms: 7,8-Diacetoxy-4-methylcoumarin;
Density: 1.313 g/cm3
Boiling Point: 449.246 °C at 760 mmHg
Flash Point: 201.937 °C
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  • 4-Methyl-2-oxo-2H-chromene-7,8-diyldiacetate

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    4-Methyl-2-oxo-2H-chromene-7,8-diyldiacetate

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Specification

The 2H-1-Benzopyran-2-one, 7,8-bis(acetyloxy)-4-methyl-, with the CAS registry number 68454-15-9, is also known as 7,8-Diacetoxy-4-methylcoumarin. This chemical's molecular formula is C14H12O6 and molecular weight is 276.24. What's more, its systematic name is called 4-Methyl-2-oxo-2H-chromene-7,8-diyl diacetate.

Physical properties about 2H-1-Benzopyran-2-one, 7,8-bis(acetyloxy)-4-methyl- are: (1)ACD/LogP: 0.541; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 1.52; (6)ACD/BCF (pH 7.4): 1.52; (7)ACD/KOC (pH 5.5): 46.91; (8)ACD/KOC (pH 7.4): 46.91; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 67.153 cm3; (15)Molar Volume: 210.339 cm3; (16)Polarizability: 26.621×10-24cm3; (17)Surface Tension: 46.644 dyne/cm; (18)Density: 1.313 g/cm3; (19)Flash Point: 201.937 °C; (20)Enthalpy of Vaporization: 70.79 kJ/mol; (21)Boiling Point: 449.246 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)Oc2ccc1c(OC(=O)/C=C1/C)c2OC(C)=O
(2) InChI: InChI=1S/C14H12O6/c1-7-6-12(17)20-13-10(7)4-5-11(18-8(2)15)14(13)19-9(3)16/h4-6H,1-3H3
(3) InChIKey: BENRIKOGQFXSRY-UHFFFAOYSA-N