{3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-fluorophenyl}boronic acid

• ChemBase ID: 298663
• Molecular Formular: C13H9BBrF2NO3
• Molecular Mass: 355.9272664
• Monoisotopic Mass: 354.98269199
• SMILES: B(c1cc(cc(c1)F)C(=O)Nc1ccc(cc1F)Br)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C13H9BBrF2NO3/c15-9-1-2-12(11(17)6-9)18-13(19)7-3-8(14(20)21)5-10(16)4-7/h1-6,20-21H,(H,18,19)
• InChIKey: DTKFRNOWJMRESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-fluorophenylboronic acid
• Synonyms: 5-(4-Bromo-2-fluorophenylcarbamoyl)-3-fluorobenzeneboronic acid; 3-Fluoro-5-(4-bromo-2-fluorophenylcarbamoyl)benzeneboronic acid; 3-氟-5-(4-溴-2-氟苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20040176
• PubChem SID: 180684194
• PubChem CID: 73995776

CALCULATED PROPERTIES

• Acid pKa: 8.432225
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7659955
• LogD (pH = 7.4): 3.7281406
• Log P: 3.7665
• Molar Refractivity: 74.1926 cm^3
• Polarizability: 28.555853 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; 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-P501; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%