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

• ChemBase ID: 241692
• Molecular Formular: C15H11FO4
• Molecular Mass: 274.2438432
• Monoisotopic Mass: 274.06413705
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H11FO4/c1-20-13-7-6-9(8-12(13)16)14(17)10-4-2-3-5-11(10)15(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: WEKIZZGUBCBQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07776026
• PubChem SID: 164297602
• PubChem CID: 10333525

CALCULATED PROPERTIES

• Acid pKa: 3.4698272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0545495
• LogD (pH = 7.4): -0.30896643
• Log P: 3.0752125
• Molar Refractivity: 70.5693 cm^3
• Polarizability: 26.536135 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%