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

• ChemBase ID: 299093
• Molecular Formular: C13H9BF2N2O5
• Molecular Mass: 322.0287664
• Monoisotopic Mass: 322.05725824
• SMILES: B(c1ccc(cc1F)C(=O)Nc1ccc(cc1[N+](=O)[O-])F)(O)O
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])NC(=O)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C13H9BF2N2O5/c15-8-2-4-11(12(6-8)18(22)23)17-13(19)7-1-3-9(14(20)21)10(16)5-7/h1-6,20-21H,(H,17,19)
• InChIKey: JSRCTYHYPFPKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20040308
• PubChem SID: 180684624
• PubChem CID: 73996130

CALCULATED PROPERTIES

• Acid pKa: 7.9905314
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.926907
• LogD (pH = 7.4): 2.8294735
• Log P: 2.9283
• Molar Refractivity: 73.8945 cm^3
• Polarizability: 27.61871 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: 26-37-60
• 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%