2-(2-benzylphenoxy)propanoic acid

• ChemBase ID: 269821
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: O(c1c(Cc2ccccc2)cccc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C16H16O3/c1-12(16(17)18)19-15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,17,18)
• InChIKey: AZZOFYNKVOCRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-benzylphenoxy)propanoic acid
• Synonyms: 2-(2-benzylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09049825
• PubChem SID: 164325731
• PubChem CID: 16495650

CALCULATED PROPERTIES

• Acid pKa: 3.965564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.411546
• LogD (pH = 7.4): 0.77562875
• Log P: 3.954116
• Molar Refractivity: 72.8369 cm^3
• Polarizability: 28.395617 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.726

Product Information

• Purity: 95%