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

• ChemBase ID: 87947
• Molecular Formular: C14H13BClNO3
• Molecular Mass: 289.52192
• Monoisotopic Mass: 289.06770136
• SMILES: B(c1ccc(cc1)C(=O)Nc1c(cc(cc1)C)Cl)(O)O
• Canonical SMILES: Cc1ccc(c(c1)Cl)NC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H13BClNO3/c1-9-2-7-13(12(16)8-9)17-14(18)10-3-5-11(6-4-10)15(19)20/h2-8,19-20H,1H3,(H,17,18)
• InChIKey: OLWULFVOADOJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chloro-4-methylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-chloro-4-methylphenyl)carbamoyl]phenylboronic acid
• Synonyms: (4-((2-Chloro-4-methylphenyl)carbamoyl)phenyl)boronic acid; 4-(2-Chloro-4-methylphenylcarbamoyl)phenylboronic acid; 4-(2-Chloro-4-methylphenylcarbamoyl)benzeneboronic acid; N-(2-Chloro-4-methylphenyl) 4-boronobenzamide; 4-[(2-Chloro-4-methylphenyl)carbamoyl]benzeneboronic acid 98%; 4-(2-氯-4-甲基苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 913835-39-9
• MDL Number: MFCD09027213
• PubChem SID: 162074987
• PubChem CID: 44119165

CALCULATED PROPERTIES

• Acid pKa: 8.544132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.68051
• LogD (pH = 7.4): 3.6509607
• Log P: 3.6809
• Molar Refractivity: 75.983 cm^3
• Polarizability: 29.791395 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236°C; 234-236°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%