3-(2-phenylphenoxy)propanoic acid

• ChemBase ID: 256406
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(c(OCCC(=O)O)cccc1)c1ccccc1
• Canonical SMILES: OC(=O)CCOc1ccccc1c1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)10-11-18-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: UBDJEOVEHGGMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-phenylphenoxy)propanoic acid
• Synonyms: 3-(1,1'-biphenyl-2-yloxy)propanoic acid

Database IDs

• MDL Number: MFCD01237572
• PubChem SID: 164312316
• PubChem CID: 12732499

CALCULATED PROPERTIES

• Acid pKa: 4.52109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1567538
• LogD (pH = 7.4): 0.38594642
• Log P: 3.177796
• Molar Refractivity: 68.4414 cm^3
• Polarizability: 28.00334 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.938

Product Information

• Purity: 95%