3-(2-fluorophenyl)butanoic acid

• ChemBase ID: 268526
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: c1(C(CC(=O)O)C)c(F)cccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1F)C
• InChI: InChI=1S/C10H11FO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: FZHRPUPPBOTOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172877
• PubChem SID: 164324436
• PubChem CID: 43211321

CALCULATED PROPERTIES

• Acid pKa: 4.1648474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1332749
• LogD (pH = 7.4): -0.57178026
• Log P: 2.4852839
• Molar Refractivity: 46.7316 cm^3
• Polarizability: 17.899195 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%