2-(4-formylphenoxy)-2-phenylacetic acid

• ChemBase ID: 41762
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(C(=O)O)(Oc1ccc(C=O)cc1)c1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H12O4/c16-10-11-6-8-13(9-7-11)19-14(15(17)18)12-4-2-1-3-5-12/h1-10,14H,(H,17,18)
• InChIKey: KFWOTZCJKPDGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 4-formylphenoxy(phenyl)acetic acid
• Synonyms: 2-(4-Formylphenoxy)-2-phenylacetic acid; 4-[Carboxy(phenyl)methoxy]benzaldehyde; 2-(4-Formylphenoxy)-2-phenylethanoic acid; (4-Formylphenoxy)(phenyl)acetic acid

Database IDs

• CAS Number: 480994-56-7
• MDL Number: MFCD06411625
• PubChem SID: 162046525
• PubChem CID: 2764105

CALCULATED PROPERTIES

• Acid pKa: 3.3578827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8146981
• LogD (pH = 7.4): -0.47069204
• Log P: 2.9424896
• Molar Refractivity: 69.5477 cm^3
• Polarizability: 26.685505 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C; 157-159°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%