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56221-42-2

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Basic Information
CAS No.: 56221-42-2
Name: 1-BENZO[1,3]DIOXOL-5-YL-BUTANE-1,3-DIONE
Article Data: 7
Molecular Structure:
Molecular Structure of 56221-42-2 (1-BENZO[1,3]DIOXOL-5-YL-BUTANE-1,3-DIONE)
Formula: C11H10O4
Molecular Weight: 206.198
Synonyms: 1,3-Butanedione,1-[3,4-(methylenedioxy)phenyl]- (6CI,7CI);1-Benzo[1,3]dioxol-5-yl-butane-1,3-dione;1-(1,3-Benzodioxol-5-yl)butane-1,3-dione;
Density: 1.27 g/cm3
Boiling Point: 363 °C at 760 mmHg
Flash Point: 163.6 °C
PSA: 52.60000
LogP: 1.57710
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Specification

The 1,3-Butanedione,1-(1,3-benzodioxol-5-yl)-, with the CAS registry number 56221-42-2, is also known as 1-Benzo[1,3]dioxol-5-yl-butane-1,3-dione. It belongs to the product categoryof Pharmacetical. This chemical's molecular formula is C11H10O4 and molecular weight is 206.19. What's more, its systematic name is 1-(1,3-Benzodioxol-5-yl)butane-1,3-dione. 

Physical properties of 1,3-Butanedione,1-(1,3-benzodioxol-5-yl)- are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 52.6 Å2; (9)Index of Refraction: 1.55; (10)Molar Refractivity: 51.73 cm3; (11)Molar Volume: 162.2 cm3; (12)Polarizability: 20.51×10-24 cm3; (13)Surface Tension: 50.4 dyne/cm; (14)Density: 1.27 g/cm3; (15)Flash Point: 163.6 °C; (16)Enthalpy of Vaporization: 60.9 kJ/mol; (17)Boiling Point: 363 °C at 760 mmHg; (18)Vapour Pressure: 1.87E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)CC(=O)c1ccc2OCOc2c1
(2)InChI: InChI=1S/C11H10O4/c1-7(12)4-9(13)8-2-3-10-11(5-8)15-6-14-10/h2-3,5H,4,6H2,1H3
(3)InChIKey: FMKFSZUUHDNYCL-UHFFFAOYSA-N