4-Bromophenylacetic acid (1878-68-8)

The IUPAC name of this chemical is 2-(4-bromophenyl)acetic acid. With the CAS registry number 1878-68-8, it is also named as Acide p-bromophenylacetique. The product's categories are Phenylacetic acid series; Fine Chemical & Intermediates; Bromides; Carboxes; Acids and Derivatives; Aromatic Phenylacetic Acids and Derivatives; Aromatics Compounds; Aromatics; Carbonyl Compounds; Carboxylic Acids. It is white solid slightly which is soluble in water. Additionally, 4-Bromophenylacetic acid should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): -0.84; (5)ACD/BCF (pH 5.5): 1.41; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 45.05 cm³; (14)Molar Volume: 133 cm³; (15)Polarizability: 17.86×10^-24 cm³; (16)Surface Tension: 51.3 dyne/cm; (17)Enthalpy of Vaporization: 59.98 kJ/mol; (18)Vapour Pressure: 9.03E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 213.962942; (21)MonoIsotopic Mass: 213.962942; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 11; (24)Complexity: 139.

Preparation of 4-Bromophenylacetic acid: It can be obtained by 1-bromo-4-bromomethyl-benzene and carbon monoxide. This reaction needs reagent [RhCl(1,5-cyclooctadiene)]₂ and KI and solvent formic acid at temperature of 60 °C and pressure of 760. The reaction time is 18 hours. The yield is 93 %.

Uses of 4-Bromophenylacetic acid: It can react with phthalic acid anhydride to get 3-(4-bromo-benzylidene)-3H-isobenzofuran-1-one. This reaction needs reagent NaOAc at temperature of 230 - 240 °C. The reaction time is 3 hours. The yield is 82 %.

When you are using this chemical, please be cautious about it as the following:
It is iarmful if swallowed and irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccc(cc1)CC(=O)O
2. InChI:InChI=1/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) 
3. InChIKey:QOWSWEBLNVACCL-UHFFFAOYAS

The following are the toxicity data which has been tested.