{5-[(4-bromo-2-chlorophenyl)carbamoyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 298927
• Molecular Formular: C13H9BBrClFNO3
• Molecular Mass: 372.3818632
• Monoisotopic Mass: 370.95314145
• SMILES: B(c1cc(ccc1F)C(=O)Nc1ccc(cc1Cl)Br)(O)O
• Canonical SMILES: Brc1ccc(c(c1)Cl)NC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C13H9BBrClFNO3/c15-8-2-4-12(10(16)6-8)18-13(19)7-1-3-11(17)9(5-7)14(20)21/h1-6,20-21H,(H,18,19)
• InChIKey: KKLAXOIRVWIYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(4-bromo-2-chlorophenyl)carbamoyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 5-[(4-bromo-2-chlorophenyl)carbamoyl]-2-fluorophenylboronic acid
• Synonyms: 5-(4-Bromo-2-chlorophenylcarbamoyl)-2-fluorobenzeneboronic acid; 5-(4-溴-2-氯苯基甲酰胺基)-2-氟苯硼酸

Database IDs

• MDL Number: MFCD20040257
• PubChem SID: 180684458
• PubChem CID: 73995995

CALCULATED PROPERTIES

• Acid pKa: 8.0483
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.1437798
• LogD (pH = 7.4): 4.057346
• Log P: 4.145
• Molar Refractivity: 78.781 cm^3
• Polarizability: 30.70411 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%