2-[4-(2-phenoxyethoxy)phenyl]acetic acid

• ChemBase ID: 245390
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: C(=O)(Cc1ccc(cc1)OCCOc1ccccc1)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C16H16O4/c17-16(18)12-13-6-8-15(9-7-13)20-11-10-19-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,17,18)
• InChIKey: VHDISEQOFZOJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-phenoxyethoxy)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-phenoxyethoxy)phenyl]acetic acid
• Synonyms: 2-[4-(2-phenoxyethoxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD02664763
• PubChem SID: 164301300
• PubChem CID: 3932464

CALCULATED PROPERTIES

• Acid pKa: 3.9738243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5627441
• LogD (pH = 7.4): -0.076518305
• Log P: 3.0973725
• Molar Refractivity: 74.381 cm^3
• Polarizability: 29.150373 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.1

Product Information

• Purity: 95%