2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 288192
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: O=C(O)Cc1ccc(C)c(C(F)(F)F)c1
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H9F3O2/c1-6-2-3-7(5-9(14)15)4-8(6)10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: GDCOLUWREQNZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-methyl-3-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-(4-Methyl-3-(trifluoromethyl)phenyl)acetic acid

Database IDs

• CAS Number: 1000544-72-8
• MDL Number: MFCD09832293
• PubChem SID: 180673723
• PubChem CID: 46737525

CALCULATED PROPERTIES

• Acid pKa: 3.9684944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4625117
• LogD (pH = 7.4): -0.17459707
• Log P: 3.002264
• Molar Refractivity: 48.3805 cm^3
• Polarizability: 17.549616 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%