2-(3,4-difluorophenoxy)-2-phenylacetic acid

• ChemBase ID: 271782
• Molecular Formular: C14H10F2O3
• Molecular Mass: 264.2242064
• Monoisotopic Mass: 264.05980062
• SMILES: C(C(=O)O)(Oc1cc(c(cc1)F)F)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H10F2O3/c15-11-7-6-10(8-12(11)16)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: PQXORHRYFJUBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 3,4-difluorophenoxy(phenyl)acetic acid
• Synonyms: 2-(3,4-difluorophenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD11580097
• PubChem SID: 164327692
• PubChem CID: 43345526

CALCULATED PROPERTIES

• Acid pKa: 3.201755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2397468
• LogD (pH = 7.4): 0.070257396
• Log P: 3.515391
• Molar Refractivity: 63.3965 cm^3
• Polarizability: 24.223333 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.242

Product Information

• Purity: 95%