2-(3-fluorophenoxy)-2-phenylacetic acid

• ChemBase ID: 271595
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: C(C(=O)O)(Oc1cc(F)ccc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-11-7-4-8-12(9-11)18-13(14(16)17)10-5-2-1-3-6-10/h1-9,13H,(H,16,17)
• InChIKey: KAIUTBPPPFKEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 3-fluorophenoxy(phenyl)acetic acid
• Synonyms: 2-(3-fluorophenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09803710
• PubChem SID: 164327505
• PubChem CID: 18071992

CALCULATED PROPERTIES

• Acid pKa: 3.4526675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.335559
• LogD (pH = 7.4): -0.016299598
• Log P: 3.3726892
• Molar Refractivity: 63.1801 cm^3
• Polarizability: 24.471169 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%