2-[3-(4-formylphenyl)phenyl]acetic acid

• ChemBase ID: 800356
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: C(C(=O)O)c1cccc(c1)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1cccc(c1)CC(=O)O
• InChI: InChI=1S/C15H12O3/c16-10-11-4-6-13(7-5-11)14-3-1-2-12(8-14)9-15(17)18/h1-8,10H,9H2,(H,17,18)
• InChIKey: KVOMMPWVNQAQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-formylphenyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(4-formylphenyl)phenyl]acetic acid
• Synonyms: (4'-Formyl-biphenyl-3-yl)-acetic acid

Database IDs

• CAS Number: 669713-89-7

CALCULATED PROPERTIES

• Acid pKa: 4.44036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8762544
• LogD (pH = 7.4): 0.11415608
• Log P: 2.9707217
• Molar Refractivity: 69.0858 cm^3
• Polarizability: 27.368408 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%