2-chloro-N-(2,4,6-triiodophenyl)acetamide

• ChemBase ID: 229236
• Molecular Formular: C8H5ClI3NO
• Molecular Mass: 547.29781
• Monoisotopic Mass: 546.71938547
• SMILES: c1(c(cc(cc1I)I)I)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(I)cc(cc1I)I
• InChI: InChI=1S/C8H5ClI3NO/c9-3-7(14)13-8-5(11)1-4(10)2-6(8)12/h1-2H,3H2,(H,13,14)
• InChIKey: BXOOUGCJGVOZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4,6-triiodophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,4,6-triiodophenyl)acetamide
• Synonyms: 2-Chloro-N-(2,4,6-triiodo-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02725651
• PubChem SID: 164285146
• PubChem CID: 5016177

CALCULATED PROPERTIES

• Acid pKa: 11.713324
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5351334
• LogD (pH = 7.4): 4.5351133
• Log P: 4.5351334
• Molar Refractivity: 85.7617 cm^3
• Polarizability: 33.447594 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%