CAS No.51114-26-2,ETHYL [(CHLOROACETYL)(PHENYL)AMINO]ACETATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51114-26-2
Name:	ETHYL [(CHLOROACETYL)(PHENYL)AMINO]ACETATE
Article Data:	2

Formula:	C₁₂H₁₄ClNO₃
Molecular Weight:	255.6975
Synonyms:	ethyl N-(chloroacetyl)-N-phenylglycinate;ethyl [(chloroacetyl)(phenyl)amino]acetate;Glycine, N-(chloroacetyl)-N-phenyl-, ethyl ester;
Density:	1.244 g/cm³
Melting Point:	50-51 °C(Solv: ligroine (8032-32-4))
Boiling Point:	356.1 °C at 760 mmHg
Flash Point:	169.2 °C
PSA:	46.61000
LogP:	1.82150

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Specification

The Glycine,N-(chloroacetyl)-N-phenyl-, ethyl ester (9CI), with the CAS registry number 51114-26-2, has the systematic name and IUPAC name of ethyl N-(chloroacetyl)-N-phenylglycinate. And the molecular formula of the chemical is C₁₂H₁₄ClNO₃.

The characteristics of Glycine,N-(chloroacetyl)-N-phenyl-, ethyl ester (9CI) are as followings: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.66; (6)ACD/BCF (pH 7.4): 9.66; (7)ACD/KOC (pH 5.5): 176.45; (8)ACD/KOC (pH 7.4): 176.45; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 65.75 cm³; (15)Molar Volume: 205.4 cm³; (16)Polarizability: 26.06×10^-24cm³; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.244 g/cm³; (19)Flash Point: 169.2 °C; (20)Enthalpy of Vaporization: 60.13 kJ/mol; (21)Boiling Point: 356.1 °C at 760 mmHg; (22)Vapour Pressure: 2.99E-05 mmHg at 25°C.

Preparation of Glycine,N-(chloroacetyl)-N-phenyl-, ethyl ester (9CI): This chemical can be prepared by chloroacetyl chloride and N-phenyl-glycine ethyl ester. The reaction will need reagent CHCl₃. The reaction time is 6 hours with heating, and the yield is about 68%.

Uses of Glycine,N-(chloroacetyl)-N-phenyl-, ethyl ester (9CI): It can be used to produce 1-amino-4-phenyl-piperazine-2,5-dione. This reaction will need reagent hydrazine hydrate and triethylamine, and the menstruum ethanol. The reaction time is 10 hours with heating, and the yield is about 87%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N(c1ccccc1)CC(=O)OCC)CCl
(2)InChI: InChI=1/C12H14ClNO3/c1-2-17-12(16)9-14(11(15)8-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
(3)InChIKey: SGQRYQFBLARGLN-UHFFFAOYAA