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

• ChemBase ID: 299143
• Molecular Formular: C14H12BClN2O5
• Molecular Mass: 334.51948
• Monoisotopic Mass: 334.05277957
• SMILES: B(c1cc(ccc1Cl)C(=O)Nc1ccc(cc1C)[N+](=O)[O-])(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)Cl)Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C14H12BClN2O5/c1-8-6-10(18(22)23)3-5-13(8)17-14(19)9-2-4-12(16)11(7-9)15(20)21/h2-7,20-21H,1H3,(H,17,19)
• InChIKey: BZTFIWNAVUCHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[(2-methyl-4-nitrophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[(2-methyl-4-nitrophenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(2-methyl-4-nitrophenylcarbamoyl)phenylboronic acid; 2-Chloro-5-(2-methyl-4-nitrophenylcarbamoyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22125168
• PubChem SID: 180684674
• PubChem CID: 73996169

CALCULATED PROPERTIES

• Acid pKa: 8.262612
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6337545
• LogD (pH = 7.4): 3.5789335
• Log P: 3.6345
• Molar Refractivity: 83.3077 cm^3
• Polarizability: 31.744976 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%