2-{3-[(3-methylphenyl)methoxy]phenyl}acetic acid

• ChemBase ID: 271179
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(Cc1cc(OCc2cc(ccc2)C)ccc1)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCc1cccc(c1)C
• InChI: InChI=1S/C16H16O3/c1-12-4-2-6-14(8-12)11-19-15-7-3-5-13(9-15)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: IENBZWWZZNLVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3-methylphenyl)methoxy]phenyl}acetic acid
• IUPAC Traditional name: {3-[(3-methylphenyl)methoxy]phenyl}acetic acid
• Synonyms: 2-{3-[(3-methylphenyl)methoxy]phenyl}acetic acid

Database IDs

• MDL Number: MFCD16385746
• PubChem SID: 164327089
• PubChem CID: 50987714

CALCULATED PROPERTIES

• Acid pKa: 4.0865073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.264592
• LogD (pH = 7.4): 0.5838458
• Log P: 3.6912174
• Molar Refractivity: 73.4826 cm^3
• Polarizability: 28.388546 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.6

Product Information

• Purity: 95%