N-(2-bromophenyl)-2,6-difluorobenzamide

• ChemBase ID: 300688
• Molecular Formular: C13H8BrF2NO
• Molecular Mass: 312.1095264
• Monoisotopic Mass: 310.97573232
• SMILES: c1ccc(c(c1)NC(=O)c1c(cccc1F)F)Br
• Canonical SMILES: Brc1ccccc1NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C13H8BrF2NO/c14-8-4-1-2-7-11(8)17-13(18)12-9(15)5-3-6-10(12)16/h1-7H,(H,17,18)
• InChIKey: UQJVZAKVKZRKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-2,6-difluorobenzamide
• IUPAC Traditional name: N-(2-bromophenyl)-2,6-difluorobenzamide
• Synonyms: N-(2-Bromophenyl)-2,6-difluorobenzamide

Database IDs

• MDL Number: MFCD03551394

CALCULATED PROPERTIES

• Acid pKa: 10.568894
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1192837
• LogD (pH = 7.4): 4.1190076
• Log P: 4.119287
• Molar Refractivity: 69.6471 cm^3
• Polarizability: 25.263527 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%