{3-[(2-chloro-4-methylphenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 91636
• Molecular Formular: C14H13BClNO3
• Molecular Mass: 289.52192
• Monoisotopic Mass: 289.06770136
• SMILES: B(c1cc(ccc1)C(=O)Nc1ccc(cc1Cl)C)(O)O
• Canonical SMILES: Cc1ccc(c(c1)Cl)NC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C14H13BClNO3/c1-9-5-6-13(12(16)7-9)17-14(18)10-3-2-4-11(8-10)15(19)20/h2-8,19-20H,1H3,(H,17,18)
• InChIKey: DKRYKTFMVWDUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-chloro-4-methylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-chloro-4-methylphenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Borono-N-(2-chloro-4-methylphenyl)benzamide; 3-[(2-Chloro-4-methylphenyl)carbamoyl]benzeneboronic acid 98%; 3-(2-Chloro-4-methylphenylcarbamoyl)phenylboronic acid; 3-(2-Chloro-4-methylphenylcarbamoyl)benzeneboronic acid; 3-(2-氯-4-甲基苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 957060-97-8
• MDL Number: MFCD09027260
• PubChem SID: 162078335
• PubChem CID: 44119695

CALCULATED PROPERTIES

• Acid pKa: 8.599104
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6805563
• LogD (pH = 7.4): 3.6544151
• Log P: 3.6809
• Molar Refractivity: 75.983 cm^3
• Polarizability: 29.790533 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294-297°C; 294-297°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%