5-acetamido-2,4,6-triiodobenzene-1,3-dicarbonyl dichloride

• ChemBase ID: 159083
• Molecular Formular: C10H4Cl2I3NO3
• Molecular Mass: 637.76307
• Monoisotopic Mass: 636.67024235
• SMILES: c1(c(c(c(c(c1I)C(=O)Cl)I)NC(=O)C)I)C(=O)Cl
• Canonical SMILES: CC(=O)Nc1c(I)c(C(=O)Cl)c(c(c1I)C(=O)Cl)I
• InChI: InChI=1S/C10H4Cl2I3NO3/c1-2(17)16-8-6(14)3(9(11)18)5(13)4(7(8)15)10(12)19/h1H3,(H,16,17)
• InChIKey: HYGGDKPPAGGKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2,4,6-triiodobenzene-1,3-dicarbonyl dichloride
• IUPAC Traditional name: 5-acetamido-2,4,6-triiodobenzene-1,3-dicarbonyl dichloride
• Synonyms: 5-(Acetylamino)-2,4,6-triiodo-1,3-benzenedicarbonyl Dichloride; 5-Acetamido-2,4,6-triiodo-isophthaloyl Chloride; 5-Acetamido-2,4,6-triiodoisophthaloyl Dichloride

Database IDs

• CAS Number: 31122-75-5
• PubChem SID: 162253218
• PubChem CID: 11135972

CALCULATED PROPERTIES

• Acid pKa: 11.934006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3796144
• LogD (pH = 7.4): 4.3796024
• Log P: 4.379615
• Molar Refractivity: 103.2379 cm^3
• Polarizability: 39.450455 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A168110

Intermediate in the production of Ioxitalamic Acid