4-iodobenzamide

• ChemBase ID: 265729
• Molecular Formular: C7H6INO
• Molecular Mass: 247.03311
• Monoisotopic Mass: 246.94941182
• SMILES: C(=O)(c1ccc(cc1)I)N
• Canonical SMILES: NC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C7H6INO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: XRNBLQCAFWFFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzamide
• IUPAC Traditional name: 4-iodobenzamide
• Synonyms: 4-iodobenzamide

Database IDs

• CAS Number: 3956-07-8
• MDL Number: MFCD00143332
• PubChem SID: 164321639
• PubChem CID: 77561

CALCULATED PROPERTIES

• Acid pKa: 14.354231
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.75283
• LogD (pH = 7.4): 1.7528306
• Log P: 1.7528306
• Molar Refractivity: 48.4989 cm^3
• Polarizability: 18.413542 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%; 98%