N-(4-iodophenyl)-3-methylbenzamide

• ChemBase ID: 300663
• Molecular Formular: C14H12INO
• Molecular Mass: 337.15565
• Monoisotopic Mass: 336.99636201
• SMILES: Cc1cccc(c1)C(=O)Nc1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H12INO/c1-10-3-2-4-11(9-10)14(17)16-13-7-5-12(15)6-8-13/h2-9H,1H3,(H,16,17)
• InChIKey: STPGMGRARZZPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-iodophenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(4-iodophenyl)-3-methylbenzamide
• Synonyms: N-(4-Iodophenyl)-3-methylbenzamide

Database IDs

• CAS Number: 303771-25-7
• MDL Number: MFCD00583068

CALCULATED PROPERTIES

• Acid pKa: 14.144542
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5074964
• LogD (pH = 7.4): 4.5074964
• Log P: 4.5074964
• Molar Refractivity: 79.9952 cm^3
• Polarizability: 29.725403 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%