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Basic Information
CAS No.: 113048-68-3
Name: 3-(3-TRIFLUOROMETHYL-PHENYL)-ACRYLIC ACID ETHYL ESTER
Molecular Structure:
Molecular Structure of 113048-68-3 (3-(3-TRIFLUOROMETHYL-PHENYL)-ACRYLIC ACID ETHYL ESTER)
Formula: C12H11F3O2
Molecular Weight: 244.213
Synonyms: 2-Propenoicacid, 3-[3-(trifluoromethyl)phenyl]-, ethyl ester, (E)-;Ethyl (E)-3-[(3-trifluoromethyl)phenyl]propenoate;(E)-3-Trifluoromethylcinnamicacid ethyl ester;
Density: 1.218 g/cm3
Boiling Point: 283 °C at 760 mmHg
Flash Point: 102.8 °C
PSA: 26.30000
LogP: 3.28170
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Specification

The 2-Propenoic acid,3-[3-(trifluoromethyl)phenyl]-, ethyl ester, (2E)-, with its CAS registry number 113048-68-3, has the systematic name of ethyl (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate. And it has the molecular formula of C12H11F3O2 and molecular weight of 244.21. Besides, it belongs to the product categories which include Aromatic Cinnamic Acids, Esters and Derivatives; Cinnamic acid.

The characteristics of 2-Propenoic acid,3-[3-(trifluoromethyl)phenyl]-, ethyl ester, (2E)- are as follows: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 302; (6)ACD/BCF (pH 7.4): 302; (7)ACD/KOC (pH 5.5): 2072; (8)ACD/KOC (pH 7.4): 2072; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 58.163 cm3; (15)Molar Volume: 200.415 cm3; (16)Polarizability: 23.058×10-24cm3; (17)Surface Tension: 30.696 dyne/cm; (18)Density: 1.219 g/cm3; (19)Flash Point: 102.835 °C; (20)Enthalpy of Vaporization: 52.192 kJ/mol; (21)Boiling Point: 283.027 °C at 760 mmHg (22)Vapour Pressure: 0.003 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:FC(F)(F)c1cccc(\C=C\C(=O)OCC)c1
(2)InChI:InChI=1/C12H11F3O2/c1-2-17-11(16)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,2H2,1H3/b7-6+
(3)InChIKey:RAEFFHZPTOFBED-VOTSOKGWBY
(4)Std. InChI:InChI=1S/C12H11F3O2/c1-2-17-11(16)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,2H2,1H3/b7-6+
(5)Std. InChIKey:RAEFFHZPTOFBED-VOTSOKGWSA-N