2-iodobenzamide

• ChemBase ID: 265925
• Molecular Formular: C7H6INO
• Molecular Mass: 247.03311
• Monoisotopic Mass: 246.94941182
• SMILES: c1(C(=O)N)c(I)cccc1
• Canonical SMILES: NC(=O)c1ccccc1I
• InChI: InChI=1S/C7H6INO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: YEOYYWCXWUDVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodobenzamide
• IUPAC Traditional name: 2-iodobenzamide
• Synonyms: 2-iodobenzamide

Database IDs

• CAS Number: 3930-83-4
• MDL Number: MFCD00099248
• PubChem SID: 164321835
• PubChem CID: 77529

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.13765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7528304
• LogD (pH = 7.4): 1.7528313
• Log P: 1.7528306
• Molar Refractivity: 48.4989 cm^3
• Polarizability: 18.417395 Å^3
• Polar Surface Area: 43.09 Å^2

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.896

Product Information

• Purity: 95%; 95+%