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

• ChemBase ID: 299044
• Molecular Formular: C13H9BClFN2O5
• Molecular Mass: 338.4833632
• Monoisotopic Mass: 338.0277077
• SMILES: B(c1cc(ccc1Cl)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)Cl)Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C13H9BClFN2O5/c15-10-3-1-7(5-9(10)14(20)21)13(19)17-8-2-4-11(16)12(6-8)18(22)23/h1-6,20-21H,(H,17,19)
• InChIKey: OBVCWBDQTZFCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20040291
• PubChem SID: 180684575
• PubChem CID: 73996091

CALCULATED PROPERTIES

• Acid pKa: 8.262003
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3060534
• LogD (pH = 7.4): 3.2511601
• Log P: 3.3068
• Molar Refractivity: 78.4829 cm^3
• Polarizability: 29.77768 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%