3-fluoro-4-(4-fluoro-2-methylphenyl)benzoic acid

• ChemBase ID: 276267
• Molecular Formular: C14H10F2O2
• Molecular Mass: 248.2248064
• Monoisotopic Mass: 248.064886
• SMILES: c1(c2c(cc(cc2)F)C)c(cc(C(=O)O)cc1)F
• Canonical SMILES: Fc1ccc(c(c1)C)c1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C14H10F2O2/c1-8-6-10(15)3-5-11(8)12-4-2-9(14(17)18)7-13(12)16/h2-7H,1H3,(H,17,18)
• InChIKey: FUVOMDPCBPLUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoic acid
• Synonyms: 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoic acid

Database IDs

• MDL Number: MFCD16509413
• PubChem SID: 164332177
• PubChem CID: 54594091

CALCULATED PROPERTIES

• Log P: 4.0768795
• Molar Refractivity: 63.9244 cm^3
• Polarizability: 24.690128 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8380094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4113853
• LogD (pH = 7.4): 0.8323655

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 4.363

Product Information

• Purity: 95%