4-(4-fluoro-2-methylphenyl)-4-oxobutanoic acid

• ChemBase ID: 31395
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: c1(c(cc(cc1)F)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C11H11FO3/c1-7-6-8(12)2-3-9(7)10(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
• InChIKey: AVVSAUIZPPNXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-2-methylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-fluoro-2-methylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-Fluoro-2-methyl-phenyl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD01320083
• PubChem SID: 160994702
• PubChem CID: 6497070

CALCULATED PROPERTIES

• Acid pKa: 3.8627195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3702323
• LogD (pH = 7.4): -1.2205731
• Log P: 2.0118794
• Molar Refractivity: 52.6117 cm^3
• Polarizability: 19.771267 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false