{2-fluoro-5-[(4-methyl-2-nitrophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298816
• Molecular Formular: C14H12BFN2O5
• Molecular Mass: 318.0648832
• Monoisotopic Mass: 318.08233011
• SMILES: B(c1cc(ccc1F)C(=O)Nc1ccc(cc1[N+](=O)[O-])C)(O)O
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])NC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C14H12BFN2O5/c1-8-2-5-12(13(6-8)18(22)23)17-14(19)9-3-4-11(16)10(7-9)15(20)21/h2-7,20-21H,1H3,(H,17,19)
• InChIKey: RWJXPEPTYSEAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-5-[(4-methyl-2-nitrophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-fluoro-5-[(4-methyl-2-nitrophenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Fluoro-5-(4-methyl-2-nitrophenylcarbamoyl)benzeneboronic acid; 2-氟-5-(4-甲基-2-硝基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265308
• PubChem SID: 180684347
• PubChem CID: 73995906

CALCULATED PROPERTIES

• Acid pKa: 8.046157
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2547736
• LogD (pH = 7.4): 3.1679487
• Log P: 3.256
• Molar Refractivity: 78.7193 cm^3
• Polarizability: 29.559547 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%