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

• ChemBase ID: 32891
• Molecular Formular: C7H5BBrF3O3
• Molecular Mass: 284.8230096
• Monoisotopic Mass: 283.94672108
• SMILES: c1(c(ccc(c1)Br)OC(F)(F)F)B(O)O
• Canonical SMILES: Brc1ccc(c(c1)B(O)O)OC(F)(F)F
• InChI: InChI=1S/C7H5BBrF3O3/c9-4-1-2-6(15-7(10,11)12)5(3-4)8(13)14/h1-3,13-14H
• InChIKey: GLPYFDWQKJBUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-bromo-2-(trifluoromethoxy)phenylboronic acid
• Synonyms: 5-Bromo-2-(trifluoromethoxy)phenylboronic acid

Database IDs

• MDL Number: MFCD11504857
• PubChem SID: 160996198
• PubChem CID: 46736815

CALCULATED PROPERTIES

• Acid pKa: 8.241567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1133175
• LogD (pH = 7.4): 4.0559506
• Log P: 4.1141
• Molar Refractivity: 41.2966 cm^3
• Polarizability: 18.77123 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