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

• ChemBase ID: 32628
• Molecular Formular: C8H9BBrClO3
• Molecular Mass: 279.32326
• Monoisotopic Mass: 277.95166423
• SMILES: c1(c(c(ccc1OCC)Cl)Br)B(O)O
• Canonical SMILES: CCOc1ccc(c(c1B(O)O)Br)Cl
• InChI: InChI=1S/C8H9BBrClO3/c1-2-14-6-4-3-5(11)8(10)7(6)9(12)13/h3-4,12-13H,2H2,1H3
• InChIKey: RJDIZLCTKGQGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3-chloro-6-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 2-bromo-3-chloro-6-ethoxyphenylboronic acid
• Synonyms: 2-Bromo-3-chloro-6-ethoxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026708
• PubChem SID: 160995935
• PubChem CID: 44558139

CALCULATED PROPERTIES

• Acid pKa: 8.046589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0381749
• LogD (pH = 7.4): 2.9514306
• Log P: 3.0394
• Molar Refractivity: 54.2429 cm^3
• Polarizability: 22.739807 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