2-methyl-2-(2-methylphenyl)propanoic acid

• ChemBase ID: 265743
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(c1c(C)cccc1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccccc1C)(C)C
• InChI: InChI=1S/C11H14O2/c1-8-6-4-5-7-9(8)11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: JUQWLDBKXSYNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(2-methylphenyl)propanoic acid
• Synonyms: 2-methyl-2-(2-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD11036951
• PubChem SID: 164321653
• PubChem CID: 185681

CALCULATED PROPERTIES

• Acid pKa: 4.7236443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3806226
• LogD (pH = 7.4): 0.6031445
• Log P: 3.223416
• Molar Refractivity: 51.4823 cm^3
• Polarizability: 19.96328 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%