{2-fluoro-4-[(4-fluoro-3-nitrophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 299179
• Molecular Formular: C13H9BF2N2O5
• Molecular Mass: 322.0287664
• Monoisotopic Mass: 322.05725824
• SMILES: B(c1ccc(cc1F)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)B(O)O)Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C13H9BF2N2O5/c15-10-4-2-8(6-12(10)18(22)23)17-13(19)7-1-3-9(14(20)21)11(16)5-7/h1-6,20-21H,(H,17,19)
• InChIKey: ZNBOGMYFEAVWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-4-[(4-fluoro-3-nitrophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-fluoro-4-[(4-fluoro-3-nitrophenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Fluoro-4-(4-fluoro-3-nitrophenylcarbamoyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD20040334
• PubChem SID: 180684710
• PubChem CID: 73996197

CALCULATED PROPERTIES

• Acid pKa: 8.005528
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9269536
• LogD (pH = 7.4): 2.8324897
• Log P: 2.9283
• Molar Refractivity: 73.8945 cm^3
• Polarizability: 27.61725 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%