2,2-difluoro-2-phenoxyacetic acid

• ChemBase ID: 276223
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: C(C(=O)O)(Oc1ccccc1)(F)F
• Canonical SMILES: OC(=O)C(Oc1ccccc1)(F)F
• InChI: InChI=1S/C8H6F2O3/c9-8(10,7(11)12)13-6-4-2-1-3-5-6/h1-5H,(H,11,12)
• InChIKey: ONGVLQNJSPASFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-phenoxyacetic acid
• IUPAC Traditional name: difluoro(phenoxy)acetic acid
• Synonyms: 2,2-difluoro-2-phenoxyacetic acid

Database IDs

• MDL Number: MFCD00244605
• PubChem SID: 164332133
• PubChem CID: 43651829

CALCULATED PROPERTIES

• Acid pKa: 2.1770954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66712105
• LogD (pH = 7.4): -1.0746859
• Log P: 2.446075
• Molar Refractivity: 39.3211 cm^3
• Polarizability: 14.915011 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%