[5-formyl-2-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 96923
• Molecular Formular: C8H6BF3O4
• Molecular Mass: 233.9370496
• Monoisotopic Mass: 234.03112373
• SMILES: B(c1c(ccc(c1)C=O)OC(F)(F)F)(O)O
• Canonical SMILES: O=Cc1ccc(c(c1)B(O)O)OC(F)(F)F
• InChI: InChI=1S/C8H6BF3O4/c10-8(11,12)16-7-2-1-5(4-13)3-6(7)9(14)15/h1-4,14-15H
• InChIKey: YIQZPNQAVZJFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-formyl-2-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-formyl-2-(trifluoromethoxy)phenylboronic acid
• Synonyms: 5-Formyl-2-(trifluoromethoxy)benzeneboronic acid

Database IDs

• MDL Number: MFCD08741400
• PubChem SID: 162083567
• PubChem CID: 21966428

CALCULATED PROPERTIES

• Acid pKa: 8.207362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9969535
• LogD (pH = 7.4): 2.9352114
• Log P: 2.9978
• Molar Refractivity: 40.2578 cm^3
• Polarizability: 17.562355 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true