2-methyl-2-[2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 50489
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(c1c(C(C(=O)O)(C)C)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)(C)C
• InChI: InChI=1S/C11H11F3O2/c1-10(2,9(15)16)7-5-3-4-6-8(7)11(12,13)14/h3-6H,1-2H3,(H,15,16)
• InChIKey: APEWWAVAPWECQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-Methyl-2-[2-(trifluoromethyl)phenyl]-propanoic acid

Database IDs

• CAS Number: 1220019-86-2
• MDL Number: MFCD11036960
• PubChem SID: 162055252
• PubChem CID: 53409140

CALCULATED PROPERTIES

• Acid pKa: 3.9782412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0574603
• LogD (pH = 7.4): 0.41642618
• Log P: 3.5878432
• Molar Refractivity: 52.4148 cm^3
• Polarizability: 19.409956 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false