N-(2,4-dibromophenyl)-2-fluorobenzamide

• ChemBase ID: 300816
• Molecular Formular: C13H8Br2FNO
• Molecular Mass: 373.0151232
• Monoisotopic Mass: 370.8956661
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1Br)Br)F
• Canonical SMILES: Brc1ccc(c(c1)Br)NC(=O)c1ccccc1F
• InChI: InChI=1S/C13H8Br2FNO/c14-8-5-6-12(10(15)7-8)17-13(18)9-3-1-2-4-11(9)16/h1-7H,(H,17,18)
• InChIKey: NGXMMYQPLRYJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dibromophenyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(2,4-dibromophenyl)-2-fluorobenzamide
• Synonyms: N-(2,4-Dibromophenyl)-2-fluorobenzamide

Database IDs

• CAS Number: 304882-34-6
• MDL Number: MFCD00439075

CALCULATED PROPERTIES

• Acid pKa: 11.801606
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7453375
• LogD (pH = 7.4): 4.7453213
• Log P: 4.745338
• Molar Refractivity: 77.0535 cm^3
• Polarizability: 28.463518 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%