2,2-difluoro-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase ID: 283982
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1(C(C(=O)O)(F)F)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)(F)F)F
• InChI: InChI=1S/C9H7F3O3/c1-15-7-3-2-5(10)4-6(7)9(11,12)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: SPFGBWKTEVKCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: difluoro(5-fluoro-2-methoxyphenyl)acetic acid
• Synonyms: 2,2-difluoro-2-(5-fluoro-2-methoxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD21602454
• PubChem SID: 180669513
• PubChem CID: 73994616

CALCULATED PROPERTIES

• Acid pKa: 2.281632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68183684
• LogD (pH = 7.4): -1.1543881
• Log P: 2.3640332
• Molar Refractivity: 44.164 cm^3
• Polarizability: 16.585566 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%