[2-chloro-4-(dioctylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 298552
• Molecular Formular: C23H39BClNO3
• Molecular Mass: 423.82466
• Monoisotopic Mass: 423.27115219
• SMILES: Clc1c(ccc(c1)C(=O)N(CCCCCCCC)CCCCCCCC)B(O)O
• Canonical SMILES: CCCCCCCCN(C(=O)c1ccc(c(c1)Cl)B(O)O)CCCCCCCC
• InChI: InChI=1S/C23H39BClNO3/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)23(27)20-15-16-21(24(28)29)22(25)19-20/h15-16,19,28-29H,3-14,17-18H2,1-2H3
• InChIKey: XWRCGEQBYRUPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(dioctylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(dioctylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-4-(di-n-octylcarbamoyl)phenylboronic acid; 2-Chloro-4-(di-n-octylcarbamoyl)benzeneboronic acid; 2-氯-4-(二正辛基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125046
• PubChem SID: 180684083
• PubChem CID: 73995682

CALCULATED PROPERTIES

• Acid pKa: 8.259067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.8863482
• LogD (pH = 7.4): 6.831103
• Log P: 6.8871
• Molar Refractivity: 118.8353 cm^3
• Polarizability: 47.705193 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

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%