2-fluoro-4-(4-methoxyphenyl)benzoic acid

• ChemBase ID: 271240
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: c1(c(cc(c2ccc(cc2)OC)cc1)F)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C14H11FO3/c1-18-11-5-2-9(3-6-11)10-4-7-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17)
• InChIKey: PSSAAJSOCSSGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12859229
• PubChem SID: 164327150
• PubChem CID: 50989246

CALCULATED PROPERTIES

• Acid pKa: 3.3243504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1033623
• LogD (pH = 7.4): -0.15774377
• Log P: 3.2630847
• Molar Refractivity: 65.13 cm^3
• Polarizability: 25.76412 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.612

Product Information

• Purity: 95%