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

• ChemBase ID: 271107
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(Cc1cc(OCc2c(C)cccc2)ccc1)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCc1ccccc1C
• InChI: InChI=1S/C16H16O3/c1-12-5-2-3-7-14(12)11-19-15-8-4-6-13(9-15)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: CUNXDTUAQMRCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09925286
• PubChem SID: 164327017
• PubChem CID: 50987684

CALCULATED PROPERTIES

• Acid pKa: 3.9797604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1622944
• LogD (pH = 7.4): 0.5206537
• Log P: 3.6912174
• Molar Refractivity: 73.4826 cm^3
• Polarizability: 28.388851 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.55

Product Information

• Purity: 95%