2-[4-(2-methylpropoxy)phenyl]acetic acid

• ChemBase ID: 53774
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(Cc1ccc(OCC(C)C)cc1)O
• Canonical SMILES: CC(COc1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-9(2)8-15-11-5-3-10(4-6-11)7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: APXLSLWSMWRTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropoxy)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-methylpropoxy)phenyl]acetic acid
• Synonyms: 2-[4-(2-Methylpropoxy)phenyl]acetic acid

Database IDs

• CAS Number: 13362-94-2
• MDL Number: MFCD11131689
• PubChem SID: 162058537
• PubChem CID: 12199197

CALCULATED PROPERTIES

• Acid pKa: 3.9295785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1204273
• LogD (pH = 7.4): -0.50043285
• Log P: 2.697626
• Molar Refractivity: 57.573 cm^3
• Polarizability: 22.56177 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; 87 - 89 °C; 87-89°C
• Hydrophobicity(logP): 2.79

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%