4-bromo-N-(2,6-difluorophenyl)benzamide

• ChemBase ID: 300047
• Molecular Formular: C13H8BrF2NO
• Molecular Mass: 312.1095264
• Monoisotopic Mass: 310.97573232
• SMILES: c1cc(c(c(c1)F)NC(=O)c1ccc(cc1)Br)F
• Canonical SMILES: O=C(c1ccc(cc1)Br)Nc1c(F)cccc1F
• InChI: InChI=1S/C13H8BrF2NO/c14-9-6-4-8(5-7-9)13(18)17-12-10(15)2-1-3-11(12)16/h1-7H,(H,17,18)
• InChIKey: IUXRUCXDFASZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 708219-55-0
• MDL Number: MFCD04404081

CALCULATED PROPERTIES

• Acid pKa: 10.656735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.119284
• LogD (pH = 7.4): 4.1190586
• Log P: 4.119287
• Molar Refractivity: 69.6471 cm^3
• Polarizability: 25.257195 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%