[2-fluoro-3-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 98944
• Molecular Formular: C7H5BF4O3
• Molecular Mass: 223.9174128
• Monoisotopic Mass: 224.0267873
• SMILES: B(c1c(c(ccc1)OC(F)(F)F)F)(O)O
• Canonical SMILES: OB(c1cccc(c1F)OC(F)(F)F)O
• InChI: InChI=1S/C7H5BF4O3/c9-6-4(8(13)14)2-1-3-5(6)15-7(10,11)12/h1-3,13-14H
• InChIKey: YVAHUXRWGTUGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethoxy)phenylboronic acid
• Synonyms: 2-Fluoro-3-(trifluoromethoxy)benzeneboronic acid

Database IDs

• CAS Number: 881402-25-1
• PubChem SID: 162085267
• PubChem CID: 45933737

CALCULATED PROPERTIES

• Acid pKa: 8.088112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4606864
• LogD (pH = 7.4): 3.3811598
• Log P: 3.4618
• Molar Refractivity: 33.8902 cm^3
• Polarizability: 15.519576 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant