2-(3-formylphenoxy)-2-phenylacetic acid

• ChemBase ID: 272136
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(C(=O)O)(Oc1cc(C=O)ccc1)c1ccccc1
• Canonical SMILES: O=Cc1cccc(c1)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H12O4/c16-10-11-5-4-8-13(9-11)19-14(15(17)18)12-6-2-1-3-7-12/h1-10,14H,(H,17,18)
• InChIKey: PHEHCULHBCXQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formylphenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 3-formylphenoxy(phenyl)acetic acid
• Synonyms: 2-(3-formylphenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD12754249
• PubChem SID: 164328046
• PubChem CID: 43173306

CALCULATED PROPERTIES

• Acid pKa: 3.3635783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8201298
• LogD (pH = 7.4): -0.4693475
• Log P: 2.9424896
• Molar Refractivity: 69.5477 cm^3
• Polarizability: 26.686083 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%