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

• ChemBase ID: 299061
• Molecular Formular: C15H15BClNO3
• Molecular Mass: 303.5485
• Monoisotopic Mass: 303.08335143
• SMILES: B(c1cc(ccc1Cl)C(=O)NCc1ccccc1C)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)Cl)NCc1ccccc1C
• InChI: InChI=1S/C15H15BClNO3/c1-10-4-2-3-5-12(10)9-18-15(19)11-6-7-14(17)13(8-11)16(20)21/h2-8,20-21H,9H2,1H3,(H,18,19)
• InChIKey: XTUSVLMJCNJIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-{[(2-methylphenyl)methyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 2-chloro-5-{[(2-methylphenyl)methyl]carbamoyl}phenylboronic acid
• Synonyms: 2-Chloro-5-(2-methylbenzylcarbamoyl)phenylboronic acid; 2-Chloro-5-(2-methylbenzylcarbamoyl)benzeneboronic acid; 2-氯-5-(2-甲基苄基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125126
• PubChem SID: 180684592
• PubChem CID: 73996105

CALCULATED PROPERTIES

• Acid pKa: 8.2708845
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2984684
• LogD (pH = 7.4): 3.2446191
• Log P: 3.2992
• Molar Refractivity: 79.0372 cm^3
• Polarizability: 31.449467 Å^3
• Polar Surface Area: 69.56 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%