2-(4-phenylphenoxy)butanoic acid

• ChemBase ID: 25711
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(C(Oc1ccc(c2ccccc2)cc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H16O3/c1-2-15(16(17)18)19-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,17,18)
• InChIKey: IFFDDRHVXNKUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenoxy)butanoic acid
• IUPAC Traditional name: 2-(4-phenylphenoxy)butanoic acid
• Synonyms: 2-(1,1'-Biphenyl-4-yloxy)butanoic acid

Database IDs

• MDL Number: MFCD03422262
• PubChem SID: 160989018
• PubChem CID: 19619683

CALCULATED PROPERTIES

• Acid pKa: 3.9808412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5041857
• LogD (pH = 7.4): 0.86211413
• Log P: 4.0320697
• Molar Refractivity: 72.7599 cm^3
• Polarizability: 29.843065 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false