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Basic Information
CAS No.: 116460-89-0
Name: ETHYL 3-(4-CYANOPHENYL)PROPANOATE
Article Data: 18
Molecular Structure:
Molecular Structure of 116460-89-0 (ETHYL 3-(4-CYANOPHENYL)PROPANOATE)
Formula: C12H13NO2
Molecular Weight: 203.241
Synonyms: 3-(4-Cyanophenyl)propionicacid ethyl ester;Ethyl 3-(4-Cyanophenyl)propanoate;
Density: 1.096 g/cm3
Boiling Point: 321.735 °C at 760 mmHg
Flash Point: 150.856 °C
PSA: 50.09000
LogP: 2.05398
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Specification

The Benzenepropanoic acid,4-cyano-, ethyl ester is an organic compound with the formula C12H13NO2. The systematic name of this chemical is Ethyl 3-(4-cyanophenyl)propanoate. With the CAS registry number 116460-89-0, it is also named as 3-(4-Cyano-phenyl)-propionic acid ethyl ester. Besides, its molecular weight is 203.24.

The physical properties of Benzenepropanoic acid,4-cyano-, ethyl ester are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 29; (5)ACD/BCF (pH 7.4): 29; (6)ACD/KOC (pH 5.5): 387; (7)ACD/KOC (pH 7.4): 387; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 50.09 Å2; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 56.326 cm3; (13)Molar Volume: 185.447 cm3; (14)Polarizability: 22.329×10-24 cm3; (15)Surface Tension: 43.81 dyne/cm; (16)Density: 1.096 g/cm3; (17)Flash Point: 150.856 °C; (18)Enthalpy of Vaporization: 56.352 kJ/mol; (19)Boiling Point: 321.735 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)CCC(=O)OCC
(2)InChI: InChI=1/C12H13NO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-6H,2,7-8H2,1H3
(3)InChIKey: HMUZQCWYRBYXOT-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H13NO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-6H,2,7-8H2,1H3
(5)Std. InChIKey: HMUZQCWYRBYXOT-UHFFFAOYSA-N