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N-Benzylglycine ethyl ester

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Name

N-Benzylglycine ethyl ester

EINECS 229-218-6
CAS No. 6436-90-4 Density 1.049 g/cm3
PSA 38.33000 LogP 1.73020
Solubility Not miscible or difficult to mix in water. Melting Point N/A
Formula C11H15NO2 Boiling Point 277 °C at 760 mmHg
Molecular Weight 193.246 Flash Point 121.3 °C
Transport Information N/A Appearance clear colourless to light yellow liquid
Safety 23-24/25-45-36/37/39-26-36 Risk Codes 34-36/37/38-20/21/22
Molecular Structure Molecular Structure of 6436-90-4 (N-Benzylglycine ethyl ester) Hazard Symbols CorrosiveC; IrritantXi; HarmfulXn
Synonyms

Glycine,N-benzyl-, ethyl ester (6CI,7CI,8CI);(Benzylamino)acetic acid ethyl ester;Ethyl N-benzylglycinate;Ethyl N-benzylglycine;Ethyl benzylaminoacetate;N-(Ethoxycarbonylmethyl)-N-benzylamine;N-(Phenylmethyl)glycine ethyl ester;N-Benzyl-O-ethylglycinate;ethyl N-benzylglycinate;Glycine, N-(phenylmethyl)-, ethyl ester;

Article Data 79

N-Benzylglycine ethyl ester Specification

The N-Benzylglycine ethyl ester, with the CAS registry number 6436-90-4 and EINECS registry number 229-218-6, has the systematic name of ethyl N-benzylglycinate. And the molecular formula of this chemical is C11H15NO2. It is a kind of clear colorless to light yellow liquid, and belongs to the following product categories: Benzene derivatives; Glycine [Gly, G]; Amino Acid Ethyl Esters; Amino Acids; Amino Acids (C-Protected); Biochemistry; Amino ester. In addition, it should be stored at 2-8°C. Besides, it is used as medicine intermediate.

The physical properties of N-Benzylglycine ethyl ester are as following: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 1.44; (6)ACD/BCF (pH 7.4): 25.34; (7)ACD/KOC (pH 5.5): 18.65; (8)ACD/KOC (pH 7.4): 328.43; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 55.07 cm3; (15)Molar Volume: 184 cm3; (16)Polarizability: 21.83×10-24cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.049 g/cm3; (19)Flash Point: 121.3 °C; (20)Enthalpy of Vaporization: 51.56 kJ/mol; (21)Boiling Point: 277 °C at 760 mmHg; (22)Vapour Pressure: 0.00464 mmHg at 25°C.

Preparation of N-Benzylglycine ethyl ester: This chemical can be prepared by chloroacetic acid ethyl ester and benzylamine. The reaction will need solvent ethanol. The reaction time is 24 hours with temperature of 20 °C, and the yield is about 20%. 

N-Benzylglycine ethyl ester can be prepared by chloroacetic acid ethyl ester and benzylamine

Uses of N-Benzylglycine ethyl ester: It can react with formic acid to produce N-benzyl-N-formyl-glycine ethyl ester. This reaction will need solvent xylene. The reaction time is 2 hours with heating, and the yield is about 58%.

N-Benzylglycine ethyl ester: It can react with formic acid to produce N-benzyl-N-formyl-glycine ethyl ester will need solvent xylene

You should be cautious while dealing with this chemical. It may cause burns, and also harmful by inhalation, in contact with skin and if swallowed. Besides, it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CNCc1ccccc1
(2)InChI: InChI=1/C11H15NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
(3)InChIKey: ULOLIZHBYWAICY-UHFFFAOYAE

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