(3-bromo-5-nitrophenyl)boronic acid

• ChemBase ID: 74721
• Molecular Formular: C6H5BBrNO4
• Molecular Mass: 245.8232
• Monoisotopic Mass: 244.94950005
• SMILES: [N+](=O)(c1cc(cc(c1)B(O)O)Br)[O-]
• Canonical SMILES: Brc1cc(cc(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C6H5BBrNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3,10-11H
• InChIKey: FFCQCRMODYFROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-nitrophenylboronic acid
• Synonyms: 3-Bromo-5-nitrobenzeneboronic acid 95%; 3-Bromo-5-nitrophenylboronic acid; 3-Bromo-5-nitrobenzeneboronic acid; (3-BROMO-5-NITROPHENYL)BORONIC ACID; 3-溴-5-硝基苯硼酸

Database IDs

• CAS Number: 380430-48-8
• MDL Number: MFCD03411929
• PubChem SID: 162039639
• PubChem CID: 2773269

CALCULATED PROPERTIES

• Acid pKa: 8.306568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3845263
• LogD (pH = 7.4): 2.3346884
• Log P: 2.3852
• Molar Refractivity: 44.5468 cm^3
• Polarizability: 18.493359 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-248°C; 238-248°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%