2,4,6-trifluoro-3,5-bis(trimethylsilyl)benzoic acid

• ChemBase ID: 100551
• Molecular Formular: C13H19F3O2Si2
• Molecular Mass: 320.4549696
• Monoisotopic Mass: 320.08756757
• SMILES: OC(=O)c1c(c(c(c(c1F)[Si](C)(C)C)F)[Si](C)(C)C)F
• Canonical SMILES: OC(=O)c1c(F)c(c(c(c1F)[Si](C)(C)C)F)[Si](C)(C)C
• InChI: InChI=1S/C13H19F3O2Si2/c1-19(2,3)11-8(14)7(13(17)18)9(15)12(10(11)16)20(4,5)6/h1-6H3,(H,17,18)
• InChIKey: HFBAFHISVBEGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluoro-3,5-bis(trimethylsilyl)benzoic acid
• IUPAC Traditional name: 2,4,6-trifluoro-3,5-bis(trimethylsilyl)benzoic acid
• Synonyms: 2,4,6-Triflluoro-3,5-bis(trimethylsilyl)benzoic acid

Database IDs

• MDL Number: MFCD01862064
• PubChem SID: 162087731
• PubChem CID: 2777065

CALCULATED PROPERTIES

• Acid pKa: 2.7048383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4074461
• LogD (pH = 7.4): 1.5093135
• Log P: 5.1502
• Molar Refractivity: 66.0906 cm^3
• Polarizability: 28.79098 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant