2-[2-methyl-4-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 93856
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: OC(=O)Cc1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-6-4-8(16-10(11,12)13)3-2-7(6)5-9(14)15/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: QAPHQXYMFGNMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-4-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [2-methyl-4-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 2-methyl-4-(trifluoromethoxy)phenylacetic acid

Database IDs

• MDL Number: MFCD07368720
• PubChem SID: 162080514
• PubChem CID: 2783307

CALCULATED PROPERTIES

• Acid pKa: 3.8135731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8664399
• LogD (pH = 7.4): 0.29943043
• Log P: 3.555527
• Molar Refractivity: 45.4771 cm^3
• Polarizability: 18.343529 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant