2-(4-phenylphenoxy)propanoic acid

• ChemBase ID: 21741
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(C(Oc1ccc(c2ccccc2)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H14O3/c1-11(15(16)17)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,17)
• InChIKey: FUPGQEMJIGUBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-phenylphenoxy)propanoic acid
• Synonyms: 2-(biphenyl-4-yloxy)propanoic acid; 2-([1,1'-Biphenyl]-4-yloxy)propanoic acid; 2-(1,1'-biphenyl-4-yloxy)propanoic acid

Database IDs

• CAS Number: 5555-13-5
• MDL Number: MFCD00020406
• PubChem SID: 160985048
• PubChem CID: 101181

CALCULATED PROPERTIES

• Acid pKa: 3.9157696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9190483
• LogD (pH = 7.4): 0.30417478
• Log P: 3.5095475
• Molar Refractivity: 68.2359 cm^3
• Polarizability: 27.99727 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Partition Coefficient: 3.789
• Hydrophobicity(logP): 3.767

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%