2-(4-methoxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 50498
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(C(=O)O)(c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,10(12)13)8-4-6-9(14-3)7-5-8/h4-7H,1-3H3,(H,12,13)
• InChIKey: IQJSVQFIOUFWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-methylpropanoic acid
• Synonyms: 2-(4-Methoxyphenyl)-2-methylpropionic acid; 2-(4-Methoxyphenyl)-2-methylpropanoic acid; 2-(4-Methoxy-phenyl)-2-methyl-propionic acid

Database IDs

• CAS Number: 2955-46-6
• MDL Number: MFCD11036946
• PubChem SID: 162055261
• PubChem CID: 257579

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.22044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2529632
• LogD (pH = 7.4): -0.46712163
• Log P: 2.5523233
• Molar Refractivity: 52.9043 cm^3
• Polarizability: 20.722689 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 88-90°C
• Hydrophobicity(logP): 2.041

Safety Information

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

Product Information

• Purity: 95%; 97%