4-bromo-3-iodobenzamide

• ChemBase ID: 90838
• Molecular Formular: C7H5BrINO
• Molecular Mass: 325.92917
• Monoisotopic Mass: 324.85992379
• SMILES: NC(=O)c1ccc(c(c1)I)Br
• Canonical SMILES: NC(=O)c1ccc(c(c1)I)Br
• InChI: InChI=1S/C7H5BrINO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
• InChIKey: ZESPBTMXHMNPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-iodobenzamide
• IUPAC Traditional name: 4-bromo-3-iodobenzamide
• Synonyms: 4-Bromo-3-iodobenzamide

Database IDs

• CAS Number: 1261516-63-5
• PubChem SID: 162077547
• PubChem CID: 56604194

CALCULATED PROPERTIES

• Acid pKa: 14.015226
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.521583
• LogD (pH = 7.4): 2.5215833
• Log P: 2.5215833
• Molar Refractivity: 56.1217 cm^3
• Polarizability: 21.555939 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive