[5-bromo-2-chloro-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32892
• Molecular Formular: C7H4BBrClF3O2
• Molecular Mass: 303.2686696
• Monoisotopic Mass: 301.91283411
• SMILES: c1(c(c(cc(c1)Br)C(F)(F)F)Cl)B(O)O
• Canonical SMILES: Brc1cc(B(O)O)c(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H4BBrClF3O2/c9-3-1-4(7(11,12)13)6(10)5(2-3)8(14)15/h1-2,14-15H
• InChIKey: PAQZALHPMXHSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-chloro-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 5-bromo-2-chloro-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 5-Bromo-2-chloro-3-(trifluoromethyl)-phenylboronic acid

Database IDs

• MDL Number: MFCD12026739
• PubChem SID: 160996199
• PubChem CID: 44558189

CALCULATED PROPERTIES

• Acid pKa: 8.253602
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8316388
• LogD (pH = 7.4): 3.775741
• Log P: 3.8324
• Molar Refractivity: 49.0048 cm^3
• Polarizability: 19.990337 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false