trans-Styrylacetic acid

The Trans-Styrylacetic acid, with CAS registry number 1914-58-5, belongs to the following product category: Aromatic Phenylacetic Acids and Derivatives. It has the systematic name of (3E)-4-phenylbut-3-enoic acid. This chemical is a kind of white to yellow-brown cryst. powder or needles. And it should be stored in the refrigerator. And the chemical formula of this chemical is C₁₀H₁₀O₂.

Physical properties of Trans-Styrylacetic acid: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/BCF (pH 5.5): 2.24; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 30.65; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 48.33 cm³; (14)Molar Volume: 141.5 cm³; (15)Polarizability: 19.16×10^-24cm³; (16)Surface Tension: 47.6 dyne/cm; (17)Density: 1.145 g/cm³; (18)Flash Point: 215.8 °C; (19)Enthalpy of Vaporization: 57.25 kJ/mol; (20)Boiling Point: 302 °C at 760 mmHg; (21)Vapour Pressure: 0.00045 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,1-dibromo-4-phenylbutadiene. This reaction will need reagents 10 N aq. NaOH, Pd(diphos)2, PEG-400 and solvent CH₂Cl₂. The reaction time is 17 hour(s) with reaction temperature of 60 - 65 ℃. The yield is about 58%.

Uses of Trans-Styrylacetic acid: it can be used to produce 4-phenyl-but-3-enoic acid. This reaction will need reagents meso-tetrakis(pentafluorophenyl)porphyrin iron chloride (Fe(III)(TPFPP)Cl), PhIO and solvent CH₂Cl₂. The reaction time is 20 hour(s). The yield is about 31.8%.

When you are using this chemical, please be cautious about it as the following:
The Trans-Styrylacetic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C/C=C/c1ccccc1
(2)InChI: InChI=1/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)/b7-4+
(3)InChIKey: PSCXFXNEYIHJST-QPJJXVBHBJ
(4)Std. InChI: InChI=1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)/b7-4+
(5)Std. InChIKey: PSCXFXNEYIHJST-QPJJXVBHSA-N