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

• ChemBase ID: 299098
• Molecular Formular: C14H13BClNO3
• Molecular Mass: 289.52192
• Monoisotopic Mass: 289.06770136
• SMILES: Clc1c(ccc(c1)C(=O)N(c1ccccc1)C)B(O)O
• Canonical SMILES: O=C(N(c1ccccc1)C)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C14H13BClNO3/c1-17(11-5-3-2-4-6-11)14(18)10-7-8-12(15(19)20)13(16)9-10/h2-9,19-20H,1H3
• InChIKey: QWABIVICSRBYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22125143
• PubChem SID: 180684629
• PubChem CID: 73996135

CALCULATED PROPERTIES

• Acid pKa: 8.208856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9827564
• LogD (pH = 7.4): 2.9212072
• Log P: 2.9836
• Molar Refractivity: 74.0577 cm^3
• Polarizability: 29.867006 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• 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%