3-(4-fluorophenyl)-2-methylpropanoic acid

• ChemBase ID: 264671
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: C(=O)(C(Cc1ccc(F)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C10H11FO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: KPWBMCKJLTZFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-methylpropanoic acid
• Synonyms: 3-(4-fluorophenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD09894704
• PubChem SID: 164320581
• PubChem CID: 15487791

CALCULATED PROPERTIES

• Acid pKa: 4.1290684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.35522
• LogD (pH = 7.4): -0.33919045
• Log P: 2.741251
• Molar Refractivity: 46.7575 cm^3
• Polarizability: 17.899683 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.355

Product Information

• Purity: 95%