3-[2-(4-methoxyphenoxy)phenyl]propanoic acid

• ChemBase ID: 42478
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(Oc2ccc(cc2)OC)c(CCC(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1)Oc1ccccc1CCC(=O)O
• InChI: InChI=1S/C16H16O4/c1-19-13-7-9-14(10-8-13)20-15-5-3-2-4-12(15)6-11-16(17)18/h2-5,7-10H,6,11H2,1H3,(H,17,18)
• InChIKey: AXWBEDNZYYTKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-(4-methoxyphenoxy)phenyl]propanoic acid
• Synonyms: 3-[2-(4-Methoxyphenoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD05663823
• PubChem SID: 162047241
• PubChem CID: 2764446

CALCULATED PROPERTIES

• Acid pKa: 3.904426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7967494
• LogD (pH = 7.4): 0.18687978
• Log P: 3.3981786
• Molar Refractivity: 74.6706 cm^3
• Polarizability: 29.205418 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%