N-(4-bromo-2-fluorophenyl)-2,6-difluorobenzamide

• ChemBase ID: 300078
• Molecular Formular: C13H7BrF3NO
• Molecular Mass: 330.0999896
• Monoisotopic Mass: 328.96631051
• SMILES: c1cc(c(c(c1)F)C(=O)Nc1ccc(cc1F)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C13H7BrF3NO/c14-7-4-5-11(10(17)6-7)18-13(19)12-8(15)2-1-3-9(12)16/h1-6H,(H,18,19)
• InChIKey: NGLFPIMEXVRDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluorophenyl)-2,6-difluorobenzamide
• IUPAC Traditional name: N-(4-bromo-2-fluorophenyl)-2,6-difluorobenzamide
• Synonyms: N-(4-Bromo-2-fluorophenyl)-2,6-difluorobenzamide

Database IDs

• MDL Number: MFCD09937765

CALCULATED PROPERTIES

• Acid pKa: 9.492063
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.261947
• LogD (pH = 7.4): 4.258665
• Log P: 4.261989
• Molar Refractivity: 69.8635 cm^3
• Polarizability: 25.128109 Å^3
• Polar Surface Area: 29.1 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: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%