{5-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 298523
• Molecular Formular: C13H8BBrCl2FNO3
• Molecular Mass: 406.8269232
• Monoisotopic Mass: 404.9141691
• SMILES: B(c1cc(ccc1F)C(=O)Nc1c(cc(cc1Cl)Br)Cl)(O)O
• Canonical SMILES: Brc1cc(Cl)c(c(c1)Cl)NC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C13H8BBrCl2FNO3/c15-7-4-9(16)12(10(17)5-7)19-13(20)6-1-2-11(18)8(3-6)14(21)22/h1-5,21-22H,(H,19,20)
• InChIKey: WZUNRSLJNYDLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 5-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-5-(4-bromo-2,6-dichlorophenylcarbamoyl)phenylboronic acid; 5-(4-Bromo-2,6-dichlorophenylcarbamoyl)-2-fluorobenzeneboronic acid; 2-氟-5-(2,6-二氯-4-溴苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20040141
• PubChem SID: 180684054
• PubChem CID: 73995658

CALCULATED PROPERTIES

• Acid pKa: 8.047434
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.661777
• LogD (pH = 7.4): 4.575186
• Log P: 4.663
• Molar Refractivity: 83.5858 cm^3
• Polarizability: 32.70121 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: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%