[3-chloro-4-(dimethylcarbamoyl)phenyl]boronic acid; bis(ethene)

• ChemBase ID: 298902
• Molecular Formular: C13H19BClNO3
• Molecular Mass: 283.55886
• Monoisotopic Mass: 283.11465155
• SMILES: B(c1ccc(c(c1)Cl)C(=O)N(C)C)(O)O.C=C.C=C
• Canonical SMILES: CN(C(=O)c1ccc(cc1Cl)B(O)O)C.C=C.C=C
• InChI: InChI=1S/C9H11BClNO3.2C2H4/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11;2*1-2/h3-5,14-15H,1-2H3;2*1-2H2
• InChIKey: KLFJUWVMAOYPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(dimethylcarbamoyl)phenyl]boronic acid; bis(ethene)
• IUPAC Traditional name: 3-chloro-4-(dimethylcarbamoyl)phenylboronic acid; bis(ethylene)
• Synonyms: 3-Chloro-4-(di-n-propylcarbamoyl)phenylboronic acid; 3-Chloro-4-(di-n-propylcarbamoyl)benzeneboronic acid; 3-氯-4-(二正丙基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265345
• PubChem SID: 180684433
• PubChem CID: 73995976

CALCULATED PROPERTIES

• Acid pKa: 8.517897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3014857
• LogD (pH = 7.4): 1.2701627
• Log P: 1.3019
• Molar Refractivity: 54.2801 cm^3
• Polarizability: 21.989353 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• 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%