[2-formyl-4-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 292063
• Molecular Formular: C8H6BF3O3
• Molecular Mass: 217.9376496
• Monoisotopic Mass: 218.03620911
• SMILES: FC(c1ccc(B(O)O)c(C=O)c1)(F)F
• Canonical SMILES: O=Cc1cc(ccc1B(O)O)C(F)(F)F
• InChI: InChI=1S/C8H6BF3O3/c10-8(11,12)6-1-2-7(9(14)15)5(3-6)4-13/h1-4,14-15H
• InChIKey: XMALWAHKGBEGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-formyl-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-formyl-4-(trifluoromethyl)phenylboronic acid
• Synonyms: (2-Formyl-4-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-35-3
• MDL Number: MFCD13195656
• PubChem SID: 180677594
• PubChem CID: 53216333

CALCULATED PROPERTIES

• Acid pKa: 8.340855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1974773
• LogD (pH = 7.4): 2.151221
• Log P: 2.1981
• Molar Refractivity: 43.1612 cm^3
• Polarizability: 16.76198 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%