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2014-27-9
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Basic Information
CAS No.: 2014-27-9
Name: 1-(2,6-dimethylphenoxy)-N,N-diethyl-1-oxopropan-2-aminium chloride
Molecular Structure:
Molecular Structure of 2014-27-9 (1-(2,6-dimethylphenoxy)-N,N-diethyl-1-oxopropan-2-aminium chloride)
Formula: C15H23NO2•ClH
Molecular Weight: 285.85
Density: g/cm3
Boiling Point: 325.9°Cat760mmHg
Flash Point: 105.2°C
Safety: Moderately toxic by subcutaneous route. A skin and eye irritant. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.
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  • [1-(2,6-dimethylphenoxy)-1-oxopropan-2-yl]-diethylazanium chloride

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    [1-(2,6-dimethylphenoxy)-1-oxopropan-2-yl]-diethylazanium chloride

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Chemistry

Molecule structure of FC 457 (CAS NO.2014-27-9) :

IUPAC Name: [1-(2,6-dimethylphenoxy)-1-oxopropan-2-yl]-diethylazanium chloride 
Molecular Weight: 285.80956 g/mol
Molecular Formula: C15H24ClNO2
Boiling Point: 325.9 °C at 760 mmHg 
Flash Point: 105.2 °C
Enthalpy of Vaporization: 56.8 kJ/mol
Vapour Pressure: 0.000224 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Exact Mass: 285.149557
MonoIsotopic Mass: 285.149557
Topological Polar Surface Area: 30.7
Heavy Atom Count: 19
Complexity: 253
Canonical SMILES: CC[NH+](CC)C(C)C(=O)OC1=C(C=CC=C1C)C.[Cl-]
InChI: InChI=1S/C15H23NO2.ClH/c1-6-16(7-2)13(5)15(17)18-14-11(3)9-8-10-12(14)4;/h8-10,13H,6-7H2,1-5H3;1H
InChIKey of FC 457 (CAS NO.2014-27-9) : ZSBOXIZAKHAZLG-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 1275mg/kg (1275mg/kg)   Bollettino Chimico Farmaceutico. Vol. 107, Pg. 310, 1968.

Safety Profile

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

Specification

 FC 457 (CAS NO.2014-27-9) is also called L-N,N-Diethylalanine 2,6-xylyl ester hydrochloride ; Alanine, N,N-diethyl-, 2,6-xylyl ester, L-, hydrochloride .