[4-(butylcarbamoyl)-3-chlorophenyl]boronic acid

• ChemBase ID: 298684
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: C(CCC)NC(=O)c1c(cc(cc1)B(O)O)Cl
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C11H15BClNO3/c1-2-3-6-14-11(15)9-5-4-8(12(16)17)7-10(9)13/h4-5,7,16-17H,2-3,6H2,1H3,(H,14,15)
• InChIKey: JZMZUMQEEJZEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butylcarbamoyl)-3-chlorophenyl]boronic acid
• IUPAC Traditional name: 4-(butylcarbamoyl)-3-chlorophenylboronic acid
• Synonyms: 4-(n-Butylcarbamoyl)-3-chlorophenylboronic acid; 4-n-Butylcarbamoyl-3-chlorobenzeneboronic acid; 4-正丁基甲酰胺基-3-氯苯硼酸

Database IDs

• CAS Number: 850589-43-4
• MDL Number: MFCD20265262
• PubChem SID: 180684215
• PubChem CID: 73995793

CALCULATED PROPERTIES

• Acid pKa: 8.52049
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2623882
• LogD (pH = 7.4): 2.231245
• Log P: 2.2628
• Molar Refractivity: 63.257 cm^3
• Polarizability: 25.649939 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• 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%