[5-bromo-2-chloro-4-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32680
• Molecular Formular: C7H4BBrClF3O2
• Molecular Mass: 303.2686696
• Monoisotopic Mass: 301.91283411
• SMILES: c1(c(cc(c(c1)Br)C(F)(F)F)Cl)B(O)O
• Canonical SMILES: OB(c1cc(Br)c(cc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C7H4BBrClF3O2/c9-5-2-4(8(14)15)6(10)1-3(5)7(11,12)13/h1-2,14-15H
• InChIKey: YGFYCJLNBAKVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-chloro-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 5-bromo-2-chloro-4-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Chloro-5-bromo-4-(trifluoromethyl)-phenylboronic acid

Database IDs

• MDL Number: MFCD12026719
• PubChem SID: 160995987
• PubChem CID: 44558190

CALCULATED PROPERTIES

• Acid pKa: 8.300281
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8317165
• LogD (pH = 7.4): 3.7811906
• Log P: 3.8324
• Molar Refractivity: 49.0048 cm^3
• Polarizability: 19.98156 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

Product Information

• Purity: 95%