[3-(methylcarbamoyl)-5-nitrophenyl]boronic acid

• ChemBase ID: 92708
• Molecular Formular: C8H9BN2O5
• Molecular Mass: 223.97846
• Monoisotopic Mass: 224.0604518
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)NC)(O)O
• Canonical SMILES: CNC(=O)c1cc(cc(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C8H9BN2O5/c1-10-8(12)5-2-6(9(13)14)4-7(3-5)11(15)16/h2-4,13-14H,1H3,(H,10,12)
• InChIKey: USCXJPBVVDHSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methylcarbamoyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(methylcarbamoyl)-5-nitrophenylboronic acid
• Synonyms: 3-(Methylaminocarbonyl)-5-nitrophenylboronic acid; 3-(Methylcarbamoyl)-5-nitrobenzeneboronic acid; 3-(MethylcarbaMoyl)-5-nitrophenylboronic acid; 3-(Methylcarbamoyl)-5-nitrobenzeneboronic acid; 3-(N-Methylaminocarbonyl)-5-nitrobenzeneboronic acid 98%; 3-(甲基氨甲酰基)-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-77-3
• MDL Number: MFCD07783869
• PubChem SID: 162079406
• PubChem CID: 44119840

CALCULATED PROPERTIES

• Acid pKa: 8.24319
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.49022037
• LogD (pH = 7.4): 0.43305755
• Log P: 0.491
• Molar Refractivity: 50.8991 cm^3
• Polarizability: 20.218843 Å^3
• Polar Surface Area: 112.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-222°C; 219-222°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: 97%; 98%