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

• ChemBase ID: 298696
• Molecular Formular: C14H12BFN2O6
• Molecular Mass: 334.0642832
• Monoisotopic Mass: 334.07724473
• SMILES: B(c1cc(cc(c1)F)C(=O)Nc1ccc(cc1OC)[N+](=O)[O-])(O)O
• Canonical SMILES: COc1cc(ccc1NC(=O)c1cc(F)cc(c1)B(O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H12BFN2O6/c1-24-13-7-11(18(22)23)2-3-12(13)17-14(19)8-4-9(15(20)21)6-10(16)5-8/h2-7,20-21H,1H3,(H,17,19)
• InChIKey: CVRBPIAVPODPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-5-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-5-[(2-methoxy-4-nitrophenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Fluoro-5-(2-methoxy-4-nitrophenylcarbamoyl)benzeneboronic acid; 3-氟-5-(2-甲氧基-4-硝基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265268
• PubChem SID: 180684227
• PubChem CID: 73995804

CALCULATED PROPERTIES

• Acid pKa: 8.433602
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.535597
• LogD (pH = 7.4): 2.4978561
• Log P: 2.5361
• Molar Refractivity: 80.1413 cm^3
• Polarizability: 30.36638 Å^3
• Polar Surface Area: 124.61 Å^2
• Rotatable Bonds: 5
• 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%