[5-(tert-butylcarbamoyl)-2-chlorophenyl]boronic acid

• ChemBase ID: 298864
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: C(C)(C)(C)NC(=O)c1ccc(c(c1)B(O)O)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)Cl)NC(C)(C)C
• InChI: InChI=1S/C11H15BClNO3/c1-11(2,3)14-10(15)7-4-5-9(13)8(6-7)12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: FOSNNRMODPCLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(tert-butylcarbamoyl)-2-chlorophenyl]boronic acid
• IUPAC Traditional name: 5-(tert-butylcarbamoyl)-2-chlorophenylboronic acid
• Synonyms: 5-(tert-Butylcarbamoyl)-2-chlorophenylboronic acid; 5-tert-Butylcarbamoyl-2-chlorobenzeneboronic acid; 5-(叔丁基甲酰胺基)-2-氯苯硼酸

Database IDs

• MDL Number: MFCD22125086
• PubChem SID: 180684395
• PubChem CID: 73995945

CALCULATED PROPERTIES

• Acid pKa: 8.270827
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8884683
• LogD (pH = 7.4): 1.8346124
• Log P: 1.8892
• Molar Refractivity: 63.189 cm^3
• Polarizability: 25.645437 Å^3
• Polar Surface Area: 69.56 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%