3-[2-(propan-2-yl)phenoxy]propanoic acid

• ChemBase ID: 241587
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(CCOc1c(C(C)C)cccc1)O
• Canonical SMILES: OC(=O)CCOc1ccccc1C(C)C
• InChI: InChI=1S/C12H16O3/c1-9(2)10-5-3-4-6-11(10)15-8-7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: FHVPBNGWHCBGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propan-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 3-(2-isopropylphenoxy)propanoic acid
• Synonyms: 3-[2-(propan-2-yl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD09049729
• PubChem SID: 164297497
• PubChem CID: 16777279

CALCULATED PROPERTIES

• Acid pKa: 4.516763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7506322
• LogD (pH = 7.4): -0.019797003
• Log P: 2.7755797
• Molar Refractivity: 57.496 cm^3
• Polarizability: 22.488956 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%