3-(4-phenylphenoxy)propanoic acid

• ChemBase ID: 267140
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(CCOc1ccc(c2ccccc2)cc1)O
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)10-11-18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: SJVZXSPIOGTQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-phenylphenoxy)propanoic acid
• Synonyms: 3-(4-phenylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD00156913
• PubChem SID: 164323050
• PubChem CID: 16776070

CALCULATED PROPERTIES

• Acid pKa: 4.25052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9068015
• LogD (pH = 7.4): 0.1793418
• Log P: 3.177796
• Molar Refractivity: 68.4414 cm^3
• Polarizability: 27.997805 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%