(6-bromo-3-chloro-2-fluorophenyl)boronic acid

• ChemBase ID: 32718
• Molecular Formular: C6H4BBrClFO2
• Molecular Mass: 253.2611632
• Monoisotopic Mass: 251.91602767
• SMILES: c1(c(c(ccc1Br)Cl)F)B(O)O
• Canonical SMILES: OB(c1c(Br)ccc(c1F)Cl)O
• InChI: InChI=1S/C6H4BBrClFO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,11-12H
• InChIKey: RQWDCSBDDYTXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-3-chloro-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 6-bromo-3-chloro-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-3-chloro-6-bromophenylboronic acid

Database IDs

• MDL Number: MFCD11111906
• PubChem SID: 160996025
• PubChem CID: 44558205

CALCULATED PROPERTIES

• Acid pKa: 7.8516417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.087182
• LogD (pH = 7.4): 2.958141
• Log P: 3.0891
• Molar Refractivity: 43.2475 cm^3
• Polarizability: 18.275858 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false