2-chloro-N-(3-iodophenyl)benzamide

• ChemBase ID: 300930
• Molecular Formular: C13H9ClINO
• Molecular Mass: 357.57413
• Monoisotopic Mass: 356.94173959
• SMILES: c1ccc(c(c1)C(=O)Nc1cccc(c1)I)Cl
• Canonical SMILES: Ic1cccc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H9ClINO/c14-12-7-2-1-6-11(12)13(17)16-10-5-3-4-9(15)8-10/h1-8H,(H,16,17)
• InChIKey: KGLUBUXMQWUQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-iodophenyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(3-iodophenyl)benzamide
• Synonyms: 2-Chloro-N-(3-iodophenyl)benzamide

Database IDs

• CAS Number: 876539-60-5
• MDL Number: MFCD01608892

CALCULATED PROPERTIES

• Acid pKa: 12.98817
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5981197
• LogD (pH = 7.4): 4.598119
• Log P: 4.5981197
• Molar Refractivity: 79.7588 cm^3
• Polarizability: 29.945593 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%