2-fluoro-N-(2-fluoro-4-iodophenyl)benzamide

• ChemBase ID: 301000
• Molecular Formular: C13H8F2INO
• Molecular Mass: 359.1099964
• Monoisotopic Mass: 358.96186832
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1F)I)F
• Canonical SMILES: Ic1ccc(c(c1)F)NC(=O)c1ccccc1F
• InChI: InChI=1S/C13H8F2INO/c14-10-4-2-1-3-9(10)13(18)17-12-6-5-8(16)7-11(12)15/h1-7H,(H,17,18)
• InChIKey: XZTVFPRIHAMQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(2-fluoro-4-iodophenyl)benzamide
• IUPAC Traditional name: 2-fluoro-N-(2-fluoro-4-iodophenyl)benzamide
• Synonyms: 2-Fluoro-N-(2-fluoro-4-iodophenyl)benzamide

Database IDs

• CAS Number: 842117-78-6
• MDL Number: MFCD07363122

CALCULATED PROPERTIES

• Acid pKa: 10.978686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2794776
• LogD (pH = 7.4): 4.2793703
• Log P: 4.279479
• Molar Refractivity: 75.3868 cm^3
• Polarizability: 27.624071 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• 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%