2,2-dimethyl-3-phenylpropanoic acid

• ChemBase ID: 276549
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(C(Cc1ccccc1)(C)C)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,10(12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,13)
• InChIKey: BQHWATVEWGHHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-phenylpropanoic acid
• IUPAC Traditional name: 2,2-dimethyl-3-phenylpropanoic acid
• Synonyms: 2,2-dimethyl-3-phenylpropanoic acid

Database IDs

• CAS Number: 5669-14-7
• MDL Number: MFCD01722147
• PubChem SID: 164332459
• PubChem CID: 21880

CALCULATED PROPERTIES

• Acid pKa: 4.775591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3557904
• LogD (pH = 7.4): 0.5800582
• Log P: 3.1545634
• Molar Refractivity: 51.0421 cm^3
• Polarizability: 20.042934 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.611

Product Information

• Purity: 95%; 95+%