4-(2,4-difluorophenyl)benzoic acid

• ChemBase ID: 97394
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: Fc1cc(ccc1c1ccc(cc1)C(=O)O)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H8F2O2/c14-10-5-6-11(12(15)7-10)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
• InChIKey: DGHGRAZWNAQANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)benzoic acid
• IUPAC Traditional name: 4-(2,4-difluorophenyl)benzoic acid
• Synonyms: 2',4'-Difluoro-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• PubChem SID: 162105072
• PubChem CID: 2758264

CALCULATED PROPERTIES

• Acid pKa: 3.9999428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0539215
• LogD (pH = 7.4): 0.4043552
• Log P: 3.563458
• Molar Refractivity: 58.8832 cm^3
• Polarizability: 22.931787 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-248°C

Safety Information

• Storage Warning: Irritant