(4-bromo-2-nitrophenyl)boronic acid

• ChemBase ID: 293075
• Molecular Formular: C6H5BBrNO4
• Molecular Mass: 245.8232
• Monoisotopic Mass: 244.94950005
• SMILES: O=[N+](c1cc(Br)ccc1B(O)O)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C6H5BBrNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3,10-11H
• InChIKey: QGDNYVAPNJFOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2-nitrophenylboronic acid
• Synonyms: (4-Bromo-2-nitrophenyl)boronic acid

Database IDs

• CAS Number: 860034-11-3
• MDL Number: MFCD12025992
• PubChem SID: 180678606
• PubChem CID: 46739541

CALCULATED PROPERTIES

• Acid pKa: 7.7957935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3830197
• LogD (pH = 7.4): 2.2389472
• Log P: 2.3852
• Molar Refractivity: 44.5468 cm^3
• Polarizability: 18.49637 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%