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

• ChemBase ID: 298466
• Molecular Formular: C14H12BFN2O5
• Molecular Mass: 318.0648832
• Monoisotopic Mass: 318.08233011
• SMILES: B(c1cc(cc(c1)F)C(=O)N(C)c1ccccc1[N+](=O)[O-])(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)N(c1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C14H12BFN2O5/c1-17(12-4-2-3-5-13(12)18(22)23)14(19)9-6-10(15(20)21)8-11(16)7-9/h2-8,20-21H,1H3
• InChIKey: FKSOIPDXGZKRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-5-[methyl(2-nitrophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-5-[methyl(2-nitrophenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Fluoro-5-[N-methyl-N-(2-nitrophenyl)carbamoyl]benzeneboronic acid; 3-氟-5-[N-甲基-(2-硝基苯基)甲酰胺基]苯硼酸

Database IDs

• MDL Number: MFCD20265166
• PubChem SID: 180683997
• PubChem CID: 73995608

CALCULATED PROPERTIES

• Acid pKa: 8.433615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.558197
• LogD (pH = 7.4): 2.5204566
• Log P: 2.5587
• Molar Refractivity: 76.794 cm^3
• Polarizability: 29.629894 Å^3
• Polar Surface Area: 106.59 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%