(4-ETHOXYBENZOYL)-3-ACRYLIC ACID

The 2-Butenoic acid,4-(4-ethoxyphenyl)-4-oxo-, (2E)-, with the CAS registry number 29582-31-8, has the systematic name of (2E)-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid. It is a kind of yellow crystalline powder, and belongs to the following product cateories: Aromatic Cinnamic Acids, Esters and Derivatives. And the molecular formula of the chemical is C₁₂H₁₂O₄.

The characteristics of 2-Butenoic acid,4-(4-ethoxyphenyl)-4-oxo-, (2E)- are as followings: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.34; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 52.6 Å²; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 58.48 cm³; (14)Molar Volume: 182.7 cm³; (15)Polarizability: 23.18×10^-24cm³; (16)Surface Tension: 46.6 dyne/cm; (17)Density: 1.205 g/cm³; (18)Flash Point: 155.2 °C; (19)Enthalpy of Vaporization: 68.42 kJ/mol; (20)Boiling Point: 398.2 °C at 760 mmHg; (21)Vapour Pressure: 4.68E-07 mmHg at 25°C.

Uses of 2-Butenoic acid,4-(4-ethoxyphenyl)-4-oxo-, (2E)-: It can react with indole to produce 4-(4-ethoxy-phenyl)-2-(1H-indol-3-yl)-4-oxo-butyric acid. This reaction will need menstruum benzene. The reaction time is 10 hours with heating, and the yield is about 96%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)c1ccc(OCC)cc1
(2)InChI: InChI=1/C12H12O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-8H,2H2,1H3,(H,14,15)/b8-7+
(3)InChIKey: WKIKNOMECIZQHQ-BQYQJAHWBU