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2014-22-4

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Basic Information
CAS No.: 2014-22-4
Name: 2-(2,6-dimethylphenoxy)-N,N-diethyl-2-oxoethanaminium chloride
Molecular Structure:
Molecular Structure of 2014-22-4 (2-(2,6-dimethylphenoxy)-N,N-diethyl-2-oxoethanaminium chloride)
Formula: C14H21NO2•ClH
Molecular Weight: 271.82
Density: g/cm3
Boiling Point: 314.5°Cat760mmHg
Flash Point: 105.5°C
Safety: Poison by intravenous route. Moderately toxic by subcutaneous route. An eye and skin irritant. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.
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Chemistry

Molecule structure of FC 402 (CAS NO.2014-22-4) :

IUPAC Name: [2-(2,6-dimethylphenoxy)-2-oxoethyl]-diethylazanium chloride 
Molecular Weight: 271.78298 g/mol
Molecular Formula: C14H22ClNO2 
Boiling Point: 314.5 °C at 760 mmHg
Flash Point: 105.5 °C
Enthalpy of Vaporization: 55.57 kJ/mol
Vapour Pressure: 0.000463 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Exact Mass: 271.133907
MonoIsotopic Mass: 271.133907
Topological Polar Surface Area: 30.7
Heavy Atom Count: 18
Complexity: 228
Canonical SMILES: CC[NH+](CC)CC(=O)OC1=C(C=CC=C1C)C.[Cl-]
InChI: InChI=1S/C14H21NO2.ClH/c1-5-15(6-2)10-13(16)17-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3;1H
InChIKey of FC 402 (CAS NO.2014-22-4) : CHDQGNIFEXUXOH-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

skn-rbt 200 mg MOD

     BCFAAI    Bollettino Chimico Farmaceutico. 107 (1968),310.
2.    

eye-rbt 1 g MOD

     BCFAAI    Bollettino Chimico Farmaceutico. 107 (1968),310.
3.    

scu-mus LD50:1350 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 107 (1968),310.
4.    

ivn-mus LD50:35 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 107 (1968),310.

Safety Profile

Poison by intravenous route. Moderately toxic by subcutaneous route. An eye and skin irritant. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.

Specification

 FC 402 (CAS NO.2014-22-4) is also called N,N-Diethylglycine 2,6-xylyl ester hydrochloride ; Glycine, N,N-diethyl-, 2,6-xylyl ester, hydrochloride .