5-(4-fluorophenyl)-5-oxopentanoic acid

• ChemBase ID: 10312
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: c1c(ccc(c1)C(=O)CCCC(=O)O)F
• Canonical SMILES: O=C(c1ccc(cc1)F)CCCC(=O)O
• InChI: InChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)
• InChIKey: ZBQROUOOMAMCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-5-oxopentanoic acid
• Synonyms: 4-(4-Fluorobenzoyl)butanoic acid; 5-(4-Fluorophenyl)-5-oxovaleric acid; 5-(4-Fluorophenyl)-5-oxopentanoic acid; 4-Fluoro-δ-oxo-benzenepentanoic Acid; 4-(4-Fluorobenzoyl)butyric Acid; 5-(4-Fluorophenyl)-5-oxopentanoic Acid; 4-Fluorophenyl-5'-oxobutyric Acid; 4-(4-Fluorobenzoyl)butyric acid; 5-(4'-Fluorophenyl)-5-oxopentanoic acid; 4-(4-氟苯甲酰基)丁酸

Database IDs

• CAS Number: 149437-76-3
• MDL Number: MFCD00667222
• PubChem SID: 160973619
• PubChem CID: 689096

CALCULATED PROPERTIES

• Acid pKa: 3.824767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2647484
• LogD (pH = 7.4): -1.3078065
• Log P: 1.9430267
• Molar Refractivity: 52.1715 cm^3
• Polarizability: 19.842382 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 141-144°C; 142-144°C; 277 - 279°C
• Hydrophobicity(logP): 1.873

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%