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17367-93-0

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Basic Information
CAS No.: 17367-93-0
Name: 4,5-METHYLENEDIOXYINDOLE
Molecular Structure:
Molecular Structure of 17367-93-0 (4,5-METHYLENEDIOXYINDOLE)
Formula: C9H7NO2
Molecular Weight: 161.16
Synonyms: 4,5-METHYLENEDIOXYINDOLE;6H-1,3-Dioxolo[4,5-e]indole
Density: 1.426 g/cm3
Boiling Point: 334.683 °C at 760 mmHg
Flash Point: 122.493 °C
PSA: 34.25000
LogP: 1.89660
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Specification

This chemical is called 6H-1,3-Dioxolo[4,5-e]indole, and its CAS registry number is 17367-93-0. With the molecular formula of C9H7NO2, its molecular weight is 161.16.

Other characteristics of the 6H-1,3-Dioxolo[4,5-e]indole can be summarised as followings: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 14.732; (6)ACD/BCF (pH 7.4): 14.732; (7)ACD/KOC (pH 5.5): 238.709; (8)ACD/KOC (pH 7.4): 238.709; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.25 Å2; (13)Index of Refraction: 1.721; (14)Molar Refractivity: 44.69 cm3; (15)Molar Volume: 113.049 cm3; (16)Polarizability: 17.716×10-24cm3; (17)Surface Tension: 69.213 dyne/cm; (18)Density: 1.426 g/cm3; (19)Flash Point: 122.493 °C; (20)Enthalpy of Vaporization: 55.476 kJ/mol; (21)Boiling Point: 334.683 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The 6H-1,3-Dioxolo[4,5-e]indole could be obtained by the reactant of (E)-b-(dimethylamino)-5,6-(methylenedioxy)-2-nitrostyrene. This reaction needs the reagent of H2, and the solvent of benzene. The yield is 50 %. In addition, this reaction should be taken for 7 hours with the pressure 2280.0002.

The 6H-1,3-Dioxolo[4,5-e]indole could be obtained by the reactant of (E)-b-(dimethylamino)-5,6-(methylenedioxy)-2-nitrostyrene

You can still convert the following datas into molecular structure: 
1.SMILES: c1cc2c(c3c1[nH]cc3)OCO2
2.InChI: InChI=1/C9H7NO2/c1-2-8-9(12-5-11-8)6-3-4-10-7(1)6/h1-4,10H,5H2
3.InChIKey: KWRKIMIEEYHFCG-UHFFFAOYAQ