2-(2-fluorophenyl)propanoic acid

• ChemBase ID: 272647
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1(C(C(=O)O)C)c(F)cccc1
• Canonical SMILES: OC(=O)C(c1ccccc1F)C
• InChI: InChI=1S/C9H9FO2/c1-6(9(11)12)7-4-2-3-5-8(7)10/h2-6H,1H3,(H,11,12)
• InChIKey: DFFNLAUFNKNYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11036841
• PubChem SID: 164328557
• PubChem CID: 18421588

CALCULATED PROPERTIES

• Acid pKa: 3.8878856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6793082
• LogD (pH = 7.4): -0.9231256
• Log P: 2.2966824
• Molar Refractivity: 42.1565 cm^3
• Polarizability: 16.071552 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%