(4-bromo-3-nitrophenyl)boronic acid

• ChemBase ID: 75108
• Molecular Formular: C6H5BBrNO4
• Molecular Mass: 245.8232
• Monoisotopic Mass: 244.94950005
• SMILES: B(c1cc(c(cc1)Br)[N+](=O)[O-])(O)O
• Canonical SMILES: OB(c1ccc(c(c1)[N+](=O)[O-])Br)O
• InChI: InChI=1S/C6H5BBrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
• InChIKey: ACFLUOVNZOLXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-3-nitrophenylboronic acid
• Synonyms: 4-Bromo-3-nitrobenzeneboronic acid; 4-Bromo-3-nitrophenylboronic acid

Database IDs

• CAS Number: 74386-13-3
• MDL Number: MFCD01074649
• PubChem SID: 162040026
• PubChem CID: 2773919

CALCULATED PROPERTIES

• Acid pKa: 8.358281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3846018
• LogD (pH = 7.4): 2.3400762
• Log P: 2.3852
• Molar Refractivity: 44.5468 cm^3
• Polarizability: 18.499468 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-216°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%