3-(4-phenoxyphenoxy)propanoic acid

• ChemBase ID: 276614
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(CCOc1ccc(Oc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C15H14O4/c16-15(17)10-11-18-12-6-8-14(9-7-12)19-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
• InChIKey: TUEYPRQSNVNTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06260651
• PubChem SID: 164332524
• PubChem CID: 5121106

CALCULATED PROPERTIES

• Acid pKa: 3.565433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1021706
• LogD (pH = 7.4): -0.32393438
• Log P: 3.0308578
• Molar Refractivity: 69.546 cm^3
• Polarizability: 27.368553 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.708

Product Information

• Purity: 95%