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

• ChemBase ID: 299114
• Molecular Formular: C14H12BClN2O5
• Molecular Mass: 334.51948
• Monoisotopic Mass: 334.05277957
• SMILES: B(c1ccc(cc1Cl)C(=O)N(C)c1ccc(cc1)[N+](=O)[O-])(O)O
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)B(O)O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12BClN2O5/c1-17(10-3-5-11(6-4-10)18(22)23)14(19)9-2-7-12(15(20)21)13(16)8-9/h2-8,20-21H,1H3
• InChIKey: DUYBIKOQNIGBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22125152
• PubChem SID: 180684645
• PubChem CID: 73996146

CALCULATED PROPERTIES

• Acid pKa: 8.208838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9363563
• LogD (pH = 7.4): 2.874805
• Log P: 2.9372
• Molar Refractivity: 81.3824 cm^3
• Polarizability: 31.814754 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%