3-[2-(4-methylphenoxy)phenyl]propanoic acid

• ChemBase ID: 42471
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(Oc2ccc(cc2)C)c(CCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CCc1ccccc1Oc1ccc(cc1)C
• InChI: InChI=1S/C16H16O3/c1-12-6-9-14(10-7-12)19-15-5-3-2-4-13(15)8-11-16(17)18/h2-7,9-10H,8,11H2,1H3,(H,17,18)
• InChIKey: YPZDUVFPRLBCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methylphenoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-(4-methylphenoxy)phenyl]propanoic acid
• Synonyms: 3-[2-(4-Methylphenoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD05663817
• PubChem SID: 162047234
• PubChem CID: 2764440

CALCULATED PROPERTIES

• Acid pKa: 4.1092896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.664391
• LogD (pH = 7.4): 0.97619474
• Log P: 4.0692716
• Molar Refractivity: 73.2486 cm^3
• Polarizability: 28.451118 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%