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56287-41-3

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Basic Information
CAS No.: 56287-41-3
Name: 2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]-N,N-diethylethanamine
Molecular Structure:
Molecular Structure of 56287-41-3 (2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]-N,N-diethylethanamine)
Formula: C16H24ClNO3
Molecular Weight: 313.86
Density: 1.115g/cm3
Boiling Point: 381°Cat760mmHg
Flash Point: 184.2°C
Safety: Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
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Chemistry

Molecule structure of 5-Chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2-methyl-1,3-benzodioxole (CAS NO.56287-41-3):

IUPAC Name: 2-[2-(5-Chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]-N,N-diethylethanamine 
Molecular Weight: 313.81966 g/mol
Molecular Formula: C16H24ClNO3
Density: 1.115 g/cm3 
Boiling Point: 381 °C at 760 mmHg
Flash Point: 184.2 °C
Index of Refraction: 1.512
Molar Refractivity: 84.51 cm3
Molar Volume: 281.2 cm3
Polarizability: 33.5×10-24 cm3
Surface Tension: 40.7 dyne/cm 
Enthalpy of Vaporization: 62.92 kJ/mol 
Vapour Pressure: 5.25E-06 mmHg at 25 °C
XLogP3-AA: 3.6
H-Bond Acceptor: 4
Rotatable Bond Count: 8
Exact Mass: 313.144471
MonoIsotopic Mass: 313.144471
Topological Polar Surface Area: 30.9
Heavy Atom Count: 21
Complexity: 314
Canonical SMILES: CCN(CC)CCOCCC1(OC2=C(O1)C=C(C=C2)Cl)C
InChI: InChI=1S/C16H24ClNO3/c1-4-18(5-2)9-11-19-10-8-16(3)20-14-7-6-13(17)12-15(14)21-16/h6-7,12H,4-5,8-11H2,1-3H3
InChIKey: ZMBBYYGTHPAZOF-UHFFFAOYSA-N
Classification Code of 5-Chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2-methyl-1,3-benzodioxole (CAS NO.56287-41-3): Drug / Therapeutic Agent

Toxicity Data With Reference

1.    

ivn-rat LD50:18 mg/kg

     DRFUD4    Drugs of the Future. 3 (1978),379.
2.    

ipr-mus LD50:111 mg/kg

     DRFUD4    Drugs of the Future. 3 (1978),379.

Safety Profile

Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx.

Specification

 5-Chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2-methyl-1,3-benzodioxole (CAS NO.56287-41-3) is also named as 2-(2-(5-Chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy)-N,N-diethylethanamine ; 2-Methyl-5-chloro-2-(N,N-diethylaminoethoxyethyl)-1,3-benzodioxole ; LR-529 ; 1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2 -methyl- .