N-(2-chloro-4-iodophenyl)-2-methoxybenzamide

• ChemBase ID: 300713
• Molecular Formular: C14H11ClINO2
• Molecular Mass: 387.60011
• Monoisotopic Mass: 386.95230428
• SMILES: COc1ccccc1C(=O)Nc1ccc(cc1Cl)I
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc(cc1Cl)I
• InChI: InChI=1S/C14H11ClINO2/c1-19-13-5-3-2-4-10(13)14(18)17-12-7-6-9(16)8-11(12)15/h2-8H,1H3,(H,17,18)
• InChIKey: HJJJQVNRTBHUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-iodophenyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(2-chloro-4-iodophenyl)-2-methoxybenzamide
• Synonyms: N-(2-Chloro-4-iodophenyl)-2-methoxybenzamide

Database IDs

• CAS Number: 424809-15-4
• MDL Number: MFCD02216162

CALCULATED PROPERTIES

• Acid pKa: 12.289039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4404483
• LogD (pH = 7.4): 4.440443
• Log P: 4.4404483
• Molar Refractivity: 86.222 cm^3
• Polarizability: 32.505116 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• 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%