4-(4-Fluorobenzoyl)butyric acid

The systematic name of Benzenepentanoic acid,4-fluoro-d-oxo- is 5-(4-fluorophenyl)-5-oxopentanoic acid. With the CAS registry number 149437-76-3, it is also named as 4-(4-Fluorobenzoyl)butanoic acid. The product's categories are acids & esters; fluorine compounds; intermediate of ezetimibe; aromatics. It is off-white solid which 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: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 18.04; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.523; (11)Molar Refractivity: 51.73 cm³; (12)Molar Volume: 169.3 cm³; (13)Polarizability: 20.51×10^-24 cm³; (14)Surface Tension: 45.9 dyne/cm; (15)Flash Point: 192.5 °C; (16)Enthalpy of Vaporization: 67.99 kJ/mol; (17)Boiling Point: 394.6 °C at 760 mmHg; (18)Vapour Pressure: 6.17E-07 mmHg at 25°C.

Preparation of Benzenepentanoic acid,4-fluoro-d-oxo-: It can be obtained by pentanedioic acid anhydride and fluorobenzene. This reaction needs reagent AlCl₃ and solvent CH₂Cl₂ at temperature of 0 °C. The reaction time is 5 hours. The yield is 78%.

Uses of Benzenepentanoic acid,4-fluoro-d-oxo-: It is used in organic synthesis and used as pharmaceutical intermediate. And it can react with methanol to get 5-(4-fluoro-phenyl)-5-oxo-pentanoic acid methyl ester. This reaction needs reagent sulfuric acid and solvent toluene by heating. The reaction time is 90 min. The yield is 93%.

When you are using this chemical, please be cautious about it as the following:
It is 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 protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1ccc(F)cc1)CCCC(=O)O
2. InChI:InChI=1/C11H11FO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15) 
3. InChIKey:ZBQROUOOMAMCQW-UHFFFAOYAI