4-BROMOCINNAMIC ACID

The 2-Propenoic acid,4-bromophenyl ester, with the CAS registry number 50663-21-3 and EINECS registry number 214-850-7, has the systematic name of (2E)-3-(4-bromophenyl)prop-2-enoic acid. It belongs to the following product categories: Aromatic Cinnamic Acids, Esters and Derivatives. And the molecular formula of the chemical is C₉H₇BrO₂.

The characteristics of 2-Propenoic acid,4-bromophenyl ester are as followings: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4):  ; (5)ACD/BCF (pH 5.5): 3.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.87; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 51.39 cm³; (15)Molar Volume: 141.2 cm³; (16)Polarizability: 20.37×10^-24cm³; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.607 g/cm³; (19)Flash Point: 162.4 °C; (20)Enthalpy of Vaporization: 62.15 kJ/mol; (21)Boiling Point: 344.9 °C at 760 mmHg; (22)Vapour Pressure: 2.43E-05 mmHg at 25°C. 

Uses of 2-Propenoic acid,4-bromophenyl ester: It can react with 1H-perimidine to produce 8-(4-bromo-phenyl)-7,8-dihydro-1H-benzo[gh]perimidin-6-one. This reaction will need reagent 80 % polyphosphoric acid. The reaction time is 1.5 hours with temperature of 65-70°C, and the yield is about 61%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, 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: Brc1ccc(/C=C/C(=O)O)cc1
(2)InChI: InChI=1/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
(3)InChIKey: CPDDDTNAMBSPRN-ZZXKWVIFBH