2,4,6-trifluoro-3,5-dimethylbenzoic acid

• ChemBase ID: 93622
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: Fc1c(c(c(c(c1C(=O)O)F)C)F)C
• Canonical SMILES: OC(=O)c1c(F)c(C)c(c(c1F)C)F
• InChI: InChI=1S/C9H7F3O2/c1-3-6(10)4(2)8(12)5(7(3)11)9(13)14/h1-2H3,(H,13,14)
• InChIKey: SXGWHSPUAZKDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluoro-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 2,4,6-trifluoro-3,5-dimethylbenzoic acid
• Synonyms: 3,5-Dimethyl-2,4,6-trifluorobenzoic acid

Database IDs

• MDL Number: MFCD04039199
• PubChem SID: 162080307
• PubChem CID: 2782631

CALCULATED PROPERTIES

• Acid pKa: 2.7087812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3667332
• LogD (pH = 7.4): -0.41476014
• Log P: 3.0857773
• Molar Refractivity: 44.0458 cm^3
• Polarizability: 15.603651 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant