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

• ChemBase ID: 90700
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O(c1ccccc1C(C(=O)O)(C)C)C
• Canonical SMILES: COc1ccccc1C(C(=O)O)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,10(12)13)8-6-4-5-7-9(8)14-3/h4-7H,1-3H3,(H,12,13)
• InChIKey: IZBKHGFHJGMWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 468064-83-7
• MDL Number: MFCD11036932
• PubChem SID: 162077449
• PubChem CID: 10583960

CALCULATED PROPERTIES

• Acid pKa: 4.2224383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2548505
• LogD (pH = 7.4): -0.46574068
• Log P: 2.5523233
• Molar Refractivity: 52.9043 cm^3
• Polarizability: 20.722923 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.041

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%