2-(3-methoxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 50497
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(C(=O)O)(c1cc(OC)ccc1)(C)C
• Canonical SMILES: COc1cccc(c1)C(C(=O)O)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,10(12)13)8-5-4-6-9(7-8)14-3/h4-7H,1-3H3,(H,12,13)
• InChIKey: AJBGTOYTKPVUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-2-methylpropanoic acid
• Synonyms: 2-(3-Methoxyphenyl)-2-methylpropanoic acid; 2-(3-Methoxyphenyl)-2-methylpropionic acid

Database IDs

• CAS Number: 17653-94-0
• MDL Number: MFCD09414710
• PubChem SID: 162055260
• PubChem CID: 10821634

CALCULATED PROPERTIES

• Acid pKa: 4.220849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2533498
• LogD (pH = 7.4): -0.466839
• Log P: 2.5523233
• Molar Refractivity: 52.9043 cm^3
• Polarizability: 20.72272 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false