3,4,6-trifluoro-2-methylbenzoic acid

• ChemBase ID: 797164
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1(C(=O)O)c(c(c(cc1F)F)F)C
• Canonical SMILES: OC(=O)c1c(F)cc(c(c1C)F)F
• InChI: InChI=1S/C8H5F3O2/c1-3-6(8(12)13)4(9)2-5(10)7(3)11/h2H,1H3,(H,12,13)
• InChIKey: ZWSKKNZVRSHNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6-trifluoro-2-methylbenzoic acid
• IUPAC Traditional name: 3,4,6-trifluoro-2-methylbenzoic acid
• Synonyms: 2-Methyl-3,4,6-trifluorobenzoic acid

Database IDs

• CAS Number: 119916-22-2

CALCULATED PROPERTIES

• Acid pKa: 3.0750692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17865907
• LogD (pH = 7.4): -0.89261675
• Log P: 2.572356
• Molar Refractivity: 39.0046 cm^3
• Polarizability: 13.890905 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%