[3,4-bis(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 69036
• Molecular Formular: C8H5BF6O2
• Molecular Mass: 257.9255192
• Monoisotopic Mass: 258.02867912
• SMILES: c1(cc(c(cc1)C(F)(F)F)C(F)(F)F)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(F)(F)F)C(F)(F)F)O
• InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)5-2-1-4(9(16)17)3-6(5)8(13,14)15/h1-3,16-17H
• InChIKey: GIZQTQOXIWPFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4-bis(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3,4-bis(trifluoromethyl)phenylboronic acid
• Synonyms: 3,4-Bis(trifluoromethyl)phenylboronic acid

Database IDs

• CAS Number: 1204745-88-9
• MDL Number: MFCD11617946
• PubChem SID: 162034765
• PubChem CID: 52982881

CALCULATED PROPERTIES

• Acid pKa: 8.633584
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4050825
• LogD (pH = 7.4): 3.3808806
• Log P: 3.4054
• Molar Refractivity: 42.5509 cm^3
• Polarizability: 16.471062 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%