3-(4-Bromobenzoyl)propionic acid

The 3-(4-Bromobenzoyl)propionic acid, with the CAS registry number 6340-79-0, is also known as NSC 51068. It belongs to the product categories of Aromatic Propionic Acids; C10; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 228-732-8. This chemical's molecular formula is C₁₀H₉BrO₃ and molecular weight is 257.08. Its IUPAC name is called 4-(4-bromophenyl)-4-oxobutanoic acid. This chemical is white to light beige shiny crystalline flakes.

Physical properties of 3-(4-Bromobenzoyl)propionic acid: (1)ACD/LogP: 2.05; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): -0.84; (4)ACD/BCF (pH 5.5): 1.73; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 25.16; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.579; (12)Molar Refractivity: 54.8 cm³; (13)Molar Volume: 164.7 cm³; (14)Surface Tension: 52.8 dyne/cm; (15)Density: 1.56 g/cm³; (16)Flash Point: 212.6 °C; (17)Enthalpy of Vaporization: 72 kJ/mol; (18)Boiling Point: 428 °C at 760 mmHg; (19)Vapour Pressure: 4.37E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by succinic acid anhydride and bromobenzene. This reaction will need reagent AlCl₃. The reaction temperature is -5 - 20 °C. The yield is about 94%.

Uses of 3-(4-Bromobenzoyl)propionic acid: it can be used to produce 5-(4-bromo-phenyl)-3H-furan-2-one. This reaction will need reagent acetic acid anhydride.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)CCC(=O)O)Br
(2)InChI: InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
(3)InChIKey: ZODFRCZNTXLDDW-UHFFFAOYSA-N