2,3-difluoro-5-(trimethylsilyl)benzoic acid

• ChemBase ID: 98604
• Molecular Formular: C10H12F2O2Si
• Molecular Mass: 230.2833864
• Monoisotopic Mass: 230.0574626
• SMILES: OC(=O)c1c(c(cc(c1)[Si](C)(C)C)F)F
• Canonical SMILES: OC(=O)c1cc(cc(c1F)F)[Si](C)(C)C
• InChI: InChI=1S/C10H12F2O2Si/c1-15(2,3)6-4-7(10(13)14)9(12)8(11)5-6/h4-5H,1-3H3,(H,13,14)
• InChIKey: GHOKIPQZVJHJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-5-(trimethylsilyl)benzoic acid
• IUPAC Traditional name: 2,3-difluoro-5-(trimethylsilyl)benzoic acid
• Synonyms: 2,3-Difluoro-5-(trimethylsilyl)benzoic acid

Database IDs

• MDL Number: MFCD01862028
• PubChem SID: 162085000
• PubChem CID: 2774252

CALCULATED PROPERTIES

• Acid pKa: 3.0007546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9531577
• LogD (pH = 7.4): -0.17889163
• Log P: 3.4261
• Molar Refractivity: 49.8106 cm^3
• Polarizability: 20.5985 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant