(3-carbamoyl-5-nitrophenyl)boronic acid

• ChemBase ID: 92705
• Molecular Formular: C7H7BN2O5
• Molecular Mass: 209.95188
• Monoisotopic Mass: 210.04480173
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)N)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)C(=O)N)[N+](=O)[O-])O
• InChI: InChI=1S/C7H7BN2O5/c9-7(11)4-1-5(8(12)13)3-6(2-4)10(14)15/h1-3,12-13H,(H2,9,11)
• InChIKey: XELWZRCEJDUTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carbamoyl-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 3-carbamoyl-5-nitrophenylboronic acid
• Synonyms: 3-Carbamoyl-5-nitrobenzeneboronic acid; 3-(Aminocarbonyl)-5-nitrobenzeneboronic acid 98%; 3-Aminocarbonyl-5-nitrophenylboronic acid; 3-Borono-5-nitrobenzamide; 3-Carbamoyl-5-nitrobenzeneboronic acid; 3-氨甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 102170-51-4
• MDL Number: MFCD07783870
• PubChem SID: 162079403
• PubChem CID: 44119837

CALCULATED PROPERTIES

• Acid pKa: 8.244334
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24372226
• LogD (pH = 7.4): 0.18670043
• Log P: 0.2445
• Molar Refractivity: 46.0024 cm^3
• Polarizability: 18.406094 Å^3
• Polar Surface Area: 126.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269-271°C; 269-271°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: 98%