4-(2-methoxyphenoxy)benzoic acid

• ChemBase ID: 76378
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O(c1ccccc1OC)c1ccc(cc1)C(=O)O
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O4/c1-17-12-4-2-3-5-13(12)18-11-8-6-10(7-9-11)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: UYBHUZLSTOFTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)benzoic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)benzoic acid
• Synonyms: 2-(4-Carboxyphenoxy)anisole; 4-(2-Methoxyphenoxy)benzoic acid

Database IDs

• CAS Number: 103203-54-9
• MDL Number: MFCD01570262
• PubChem SID: 162041283
• PubChem CID: 618450

CALCULATED PROPERTIES

• Acid pKa: 4.292661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.742029
• LogD (pH = 7.4): 0.0051199626
• Log P: 2.9734447
• Molar Refractivity: 66.0182 cm^3
• Polarizability: 25.502674 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant