[2-chloro-5-(diethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 298605
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: Clc1c(cc(cc1)C(=O)N(CC)CC)B(O)O
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)B(O)O)Cl)CC
• InChI: InChI=1S/C11H15BClNO3/c1-3-14(4-2)11(15)8-5-6-10(13)9(7-8)12(16)17/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: BOSUUKCAOPRZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(diethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-5-(diethylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-5-(diethylcarbamoyl)phenylboronic acid; 2-Chloro-5-(diethylcarbamoyl)benzeneboronic acid; 2-氯-5-(二乙基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125056
• PubChem SID: 180684136
• PubChem CID: 73995727

CALCULATED PROPERTIES

• Acid pKa: 8.269956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.986167
• LogD (pH = 7.4): 1.9322093
• Log P: 1.9869
• Molar Refractivity: 63.7773 cm^3
• Polarizability: 25.64533 Å^3
• Polar Surface Area: 60.77 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%