(3-acetamido-2-nitrophenyl)boronic acid

• ChemBase ID: 89904
• Molecular Formular: C8H9BN2O5
• Molecular Mass: 223.97846
• Monoisotopic Mass: 224.0604518
• SMILES: B(c1c(c(ccc1)NC(=O)C)[N+](=O)[O-])(O)O
• Canonical SMILES: CC(=O)Nc1cccc(c1[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C8H9BN2O5/c1-5(12)10-7-4-2-3-6(9(13)14)8(7)11(15)16/h2-4,13-14H,1H3,(H,10,12)
• InChIKey: XJRVFUIJKNFQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-acetamido-2-nitrophenyl)boronic acid
• IUPAC Traditional name: 3-acetamido-2-nitrophenylboronic acid
• Synonyms: 3-Acetamido-2-nitrobenzeneboronic acid 96%; 3-Acetylamino-2-nitrophenylboronic acid; 3-Acetamido-2-nitrobenzeneboronic acid; 3-乙酰氨基-2-硝基苯硼酸

Database IDs

• CAS Number: 78887-38-4
• MDL Number: MFCD06659828
• PubChem SID: 162076759
• PubChem CID: 44119623

CALCULATED PROPERTIES

• Acid pKa: 7.836811
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.91691566
• LogD (pH = 7.4): 0.78400755
• Log P: 0.9189
• Molar Refractivity: 52.7912 cm^3
• Polarizability: 20.414406 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-162°C; 161-162°C

Safety Information

• Storage Warning: Irritant
• 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: 96%