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7116-44-1
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Basic Information
CAS No.: 7116-44-1
Name: ETHYL 3-(4-AMINOPHENYL)PROPANOATE
Molecular Structure:
Molecular Structure of 7116-44-1 (ETHYL 3-(4-AMINOPHENYL)PROPANOATE)
Formula: C11H15NO2
Molecular Weight: 193.246
Synonyms: Hydrocinnamicacid, p-amino-, ethyl ester (7CI,8CI);3-(4-Aminophenyl)propionic acid ethylester;Ethyl 3-(4-Aminophenyl)propanoate;Ethyl 3-(4-aminophenyl)propionate;Ethyl 4-aminohydrocinnamate;Ethyl 4-aminophenylpropionate;Ethylp-aminohydrocinnamate;ethyl 3-(4-aminophenyl)propanoate;
Density: 1.088 g/cm3
Boiling Point: 309.9 °C at 760 mmHg
Flash Point: 163.6 °C
PSA: 52.32000
LogP: 2.34570
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Specification

The Benzenepropanoic acid,4-amino-, ethyl ester, with the CAS registry number 7116-44-1, has the systematic name of ethyl 3-(4-aminophenyl)propanoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C11H15NO2.

The characteristics of Benzenepropanoic acid,4-amino-, ethyl ester are as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 7.01; (6)ACD/BCF (pH 7.4): 8.22; (7)ACD/KOC (pH 5.5): 133.9; (8)ACD/KOC (pH 7.4): 157.11; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 55.71 cm3; (15)Molar Volume: 177.5 cm3; (16)Polarizability: 22.08×10-24cm3; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.088 g/cm3; (19)Flash Point: 163.6 °C; (20)Enthalpy of Vaporization: 55.07 kJ/mol; (21)Boiling Point: 309.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000619 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CCc1ccc(N)cc1
(2)InChI: InChI=1/C11H15NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8,12H2,1H3
(3)InChIKey: NEXFMPAUGJAIHE-UHFFFAOYAZ