2-[4-(carboxymethyl)phenoxymethyl]benzoic acid

• ChemBase ID: 290418
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: O=C(O)c1ccccc1COc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)OCc1ccccc1C(=O)O
• InChI: InChI=1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
• InChIKey: BCYWXPITXHFIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(carboxymethyl)phenoxymethyl]benzoic acid
• IUPAC Traditional name: 2-[4-(carboxymethyl)phenoxymethyl]benzoic acid
• Synonyms: 2-((4-(Carboxymethyl)phenoxy)methyl)benzoic acid

Database IDs

• CAS Number: 55453-89-9
• PubChem SID: 180675949
• PubChem CID: 12292309

CALCULATED PROPERTIES

• Acid pKa: 3.4140854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56706816
• LogD (pH = 7.4): -3.6430063
• Log P: 2.835379
• Molar Refractivity: 75.6976 cm^3
• Polarizability: 28.980026 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%