3-(2,6-difluorophenyl)benzoic acid

• ChemBase ID: 243750
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: c1(c2c(F)cccc2F)cc(C(=O)O)ccc1
• Canonical SMILES: Fc1cccc(c1c1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C13H8F2O2/c14-10-5-2-6-11(15)12(10)8-3-1-4-9(7-8)13(16)17/h1-7H,(H,16,17)
• InChIKey: ZTPVDMLBKGVDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)benzoic acid
• IUPAC Traditional name: 3-(2,6-difluorophenyl)benzoic acid
• Synonyms: 3-(2,6-difluorophenyl)benzoic acid

Database IDs

• MDL Number: MFCD11848835
• PubChem SID: 164299660
• PubChem CID: 11276360

CALCULATED PROPERTIES

• Acid pKa: 3.9709523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0260687
• LogD (pH = 7.4): 0.38796464
• Log P: 3.563458
• Molar Refractivity: 58.8832 cm^3
• Polarizability: 22.937239 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.085

Product Information

• Purity: 95%