4-(4-acetylphenyl)-3-fluorobenzoic acid

• ChemBase ID: 291151
• Molecular Formular: C15H11FO3
• Molecular Mass: 258.2444432
• Monoisotopic Mass: 258.06922243
• SMILES: O=C(c1ccc(c2ccc(C(=O)C)cc2)c(F)c1)O
• Canonical SMILES: Fc1cc(ccc1c1ccc(cc1)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H11FO3/c1-9(17)10-2-4-11(5-3-10)13-7-6-12(15(18)19)8-14(13)16/h2-8H,1H3,(H,18,19)
• InChIKey: HAMFTJLXJVMHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1262005-90-2
• MDL Number: MFCD18320129
• PubChem SID: 180676682
• PubChem CID: 53226041

CALCULATED PROPERTIES

• Log P: 2.9784036
• Molar Refractivity: 69.0696 cm^3
• Polarizability: 26.987745 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8268912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3021761
• LogD (pH = 7.4): -0.27142274

PROPERTIES

Product Information

• Purity: 95+%