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

• ChemBase ID: 32627
• Molecular Formular: C7H5BBrF3O3
• Molecular Mass: 284.8230096
• Monoisotopic Mass: 283.94672108
• SMILES: c1(c(c(ccc1)OC(F)(F)F)Br)B(O)O
• Canonical SMILES: OB(c1cccc(c1Br)OC(F)(F)F)O
• InChI: InChI=1S/C7H5BBrF3O3/c9-6-4(8(13)14)2-1-3-5(6)15-7(10,11)12/h1-3,13-14H
• InChIKey: RIXLLVIGWOPVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-3-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-bromo-3-(trifluoromethoxy)phenylboronic acid
• Synonyms: 2-Bromo-3-(trifluoromethoxy)phenylboronic acid

Database IDs

• MDL Number: MFCD12026707
• PubChem SID: 160995934
• PubChem CID: 44558126

CALCULATED PROPERTIES

• Acid pKa: 8.347162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1134863
• LogD (pH = 7.4): 4.067865
• Log P: 4.1141
• Molar Refractivity: 41.2966 cm^3
• Polarizability: 18.77591 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false