2-(3,4-difluorobenzoyl)benzoic acid

• ChemBase ID: 251328
• Molecular Formular: C14H8F2O3
• Molecular Mass: 262.2083264
• Monoisotopic Mass: 262.04415056
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H8F2O3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
• InChIKey: PGQDNDGXYCIFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorobenzoyl)benzoic acid
• IUPAC Traditional name: 2-(3,4-difluorobenzoyl)benzoic acid
• Synonyms: 2-(3,4-difluorobenzoyl)benzoic acid

Database IDs

• MDL Number: MFCD01013744
• PubChem SID: 164307238
• PubChem CID: 871793

CALCULATED PROPERTIES

• Acid pKa: 3.4586875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.344231
• LogD (pH = 7.4): -0.011731234
• Log P: 3.3755856
• Molar Refractivity: 64.3225 cm^3
• Polarizability: 23.745798 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%