{2-fluoro-5-[(2-nitrophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298852
• Molecular Formular: C13H10BFN2O5
• Molecular Mass: 304.0383032
• Monoisotopic Mass: 304.06668005
• SMILES: B(c1cc(ccc1F)C(=O)Nc1ccccc1[N+](=O)[O-])(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)F)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H10BFN2O5/c15-10-6-5-8(7-9(10)14(19)20)13(18)16-11-3-1-2-4-12(11)17(21)22/h1-7,19-20H,(H,16,18)
• InChIKey: LZCKVRHHMFHKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-5-[(2-nitrophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-fluoro-5-[(2-nitrophenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Fluoro-5-(2-nitrophenylcarbamoyl)benzeneboronic acid; 2-氟-5-(2-硝基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265327
• PubChem SID: 180684383
• PubChem CID: 73995936

CALCULATED PROPERTIES

• Acid pKa: 8.04525
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7875712
• LogD (pH = 7.4): 2.7005804
• Log P: 2.7888
• Molar Refractivity: 73.6781 cm^3
• Polarizability: 27.810598 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%