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122081-29-2

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Basic Information
CAS No.: 122081-29-2
Name: ETHYL 2-[(4-METHYLBENZOYL)AMINO]ACETATE
Article Data: 9
Molecular Structure:
Molecular Structure of 122081-29-2 (ETHYL 2-[(4-METHYLBENZOYL)AMINO]ACETATE)
Formula: C12H15NO3
Molecular Weight: 221.256
Synonyms: N-(4-Methylbenzoyl)glycine ethyl ester;
Density: 1.111 g/cm3
Melting Point: 75-77 °C
Boiling Point: 381.4 °C at 760 mmHg
Flash Point: 184.5 °C
PSA: 55.40000
LogP: 1.67880
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Specification

The Glycine, N-(4-methylbenzoyl)-, ethyl ester, with the CAS registry number 122081-29-2, is also known as Ethyl N-(4-methylbenzoyl)glycinate. This chemical's molecular formula is C12H15NO3 and molecular weight is 221.25. What's more, its IUPAC name is Ethyl 2-[(4-methylbenzoyl)amino]acetate.

Physical properties about Glycine, N-(4-methylbenzoyl)-, ethyl ester are: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 13.99; (6)ACD/BCF (pH 7.4): 13.99; (7)ACD/KOC (pH 5.5): 230.08; (8)ACD/KOC (pH 7.4): 230.08; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 60.37 cm3; (15)Molar Volume: 199 cm3; (16)Polarizability: 23.93×10-24 cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.111 g/cm3; (19)Flash Point: 184.5 °C; (20)Enthalpy of Vaporization: 62.97 kJ/mol; (21)Boiling Point: 381.4 °C at 760 mmHg; (22)Vapour Pressure: 5.08E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(cc1)C)NCC(=O)OCC
(2) InChI: InChI=1/C12H15NO3/c1-3-16-11(14)8-13-12(15)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,13,15)
(3) InChIKey: PQHQYXFXTGCTNZ-UHFFFAOYAU