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

• ChemBase ID: 271180
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(c(Cl)cccc1)COc1cc(CC(=O)O)ccc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCc1ccccc1Cl
• InChI: InChI=1S/C15H13ClO3/c16-14-7-2-1-5-12(14)10-19-13-6-3-4-11(8-13)9-15(17)18/h1-8H,9-10H2,(H,17,18)
• InChIKey: KTKKTWYBSNJANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16385751
• PubChem SID: 164327090
• PubChem CID: 50990547

CALCULATED PROPERTIES

• Acid pKa: 3.8109577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0902278
• LogD (pH = 7.4): 0.52452457
• Log P: 3.7818406
• Molar Refractivity: 73.2462 cm^3
• Polarizability: 28.503727 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.814

Product Information

• Purity: 95%