[3-nitro-5-(phenylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 298212
• Molecular Formular: C13H11BN2O5
• Molecular Mass: 286.04784
• Monoisotopic Mass: 286.07610186
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1ccccc1)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1ccccc1)O
• InChI: InChI=1S/C13H11BN2O5/c17-13(15-11-4-2-1-3-5-11)9-6-10(14(18)19)8-12(7-9)16(20)21/h1-8,18-19H,(H,15,17)
• InChIKey: MBBBPOZKRURPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-nitro-5-(phenylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-nitro-5-(phenylcarbamoyl)phenylboronic acid
• Synonyms: 3-Phenylaminocarbonyl-5-nitrophenylboronic acid; 3-Phenylcarbamoyl-5-nitrobenzeneboronic acid; 3-苯胺基甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-91-1
• MDL Number: MFCD07783883
• PubChem SID: 180683743
• PubChem CID: 44886944

CALCULATED PROPERTIES

• Acid pKa: 8.23281
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6485016
• LogD (pH = 7.4): 2.590047
• Log P: 2.6493
• Molar Refractivity: 72.4575 cm^3
• Polarizability: 28.049492 Å^3
• Polar Surface Area: 112.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-207°C

Safety Information

• 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%