{3-[(4-bromo-2-nitrophenyl)carbamoyl]-5-fluorophenyl}boronic acid

• ChemBase ID: 298889
• Molecular Formular: C13H9BBrFN2O5
• Molecular Mass: 382.9343632
• Monoisotopic Mass: 381.97719202
• SMILES: B(c1cc(cc(c1)F)C(=O)Nc1ccc(cc1[N+](=O)[O-])Br)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)Nc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C13H9BBrFN2O5/c15-9-1-2-11(12(6-9)18(22)23)17-13(19)7-3-8(14(20)21)5-10(16)4-7/h1-6,20-21H,(H,17,19)
• InChIKey: DJEGVBOAQQGAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-bromo-2-nitrophenyl)carbamoyl]-5-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-[(4-bromo-2-nitrophenyl)carbamoyl]-5-fluorophenylboronic acid
• Synonyms: 5-(4-Bromo-2-nitrophenylcarbamoyl)-3-fluorobenzeneboronic acid; 5-(4-溴-2-硝基苯基甲酰胺基)-3-氟苯硼酸

Database IDs

• MDL Number: MFCD20040248
• PubChem SID: 180684420
• PubChem CID: 73995964

CALCULATED PROPERTIES

• Acid pKa: 8.404681
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.580063
• LogD (pH = 7.4): 3.5398593
• Log P: 3.5806
• Molar Refractivity: 81.3009 cm^3
• Polarizability: 30.804207 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%