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

• ChemBase ID: 98487
• Molecular Formular: C10H11F3O2Si
• Molecular Mass: 248.2738496
• Monoisotopic Mass: 248.04804078
• SMILES: Fc1cc(c(c(c1C(=O)O)F)[Si](C)(C)C)F
• Canonical SMILES: OC(=O)c1c(F)cc(c(c1F)[Si](C)(C)C)F
• InChI: InChI=1S/C10H11F3O2Si/c1-16(2,3)9-6(12)4-5(11)7(8(9)13)10(14)15/h4H,1-3H3,(H,14,15)
• InChIKey: AYCRHOMHAQRBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01862025
• PubChem SID: 162084908
• PubChem CID: 2778002

CALCULATED PROPERTIES

• Acid pKa: 2.6972616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8161602
• LogD (pH = 7.4): -0.07594975
• Log P: 3.5656
• Molar Refractivity: 50.027 cm^3
• Polarizability: 20.442337 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant