5-(3-acetylphenyl)-2-fluorobenzoic acid

• ChemBase ID: 291152
• Molecular Formular: C15H11FO3
• Molecular Mass: 258.2444432
• Monoisotopic Mass: 258.06922243
• SMILES: O=C(c1cc(c2cccc(C(=O)C)c2)ccc1F)O
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C15H11FO3/c1-9(17)10-3-2-4-11(7-10)12-5-6-14(16)13(8-12)15(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: HLGJEERINMQHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(3-acetylphenyl)-2-fluorobenzoic acid
• Synonyms: 3'-Acetyl-4-fluoro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261991-55-2
• MDL Number: MFCD18320100
• PubChem SID: 180676683
• PubChem CID: 53226012

CALCULATED PROPERTIES

• Acid pKa: 3.224488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7241453
• LogD (pH = 7.4): -0.46263075
• Log P: 2.9784036
• Molar Refractivity: 69.0696 cm^3
• Polarizability: 26.981184 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%