1-azido-2,3,5-triiodobenzene

• ChemBase ID: 63562
• Molecular Formular: C6H2I3N3
• Molecular Mass: 496.81359
• Monoisotopic Mass: 496.73829108
• SMILES: Ic1cc(c(c(c1)N=[N+]=[N-])I)I
• Canonical SMILES: [N-]=[N+]=Nc1cc(I)cc(c1I)I
• InChI: InChI=1S/C6H2I3N3/c7-3-1-4(8)6(9)5(2-3)11-12-10/h1-2H
• InChIKey: AXDPVCGDWJNLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-2,3,5-triiodobenzene
• IUPAC Traditional name: 1-azido-2,3,5-triiodobenzene
• Synonyms: 2,3,5-Triiodo phenylazide

Database IDs

• CAS Number: 1313738-68-9
• MDL Number: MFCD18432779
• PubChem SID: 162029301
• PubChem CID: 66521700

CALCULATED PROPERTIES

• Acid pKa: 4.439148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.07671
• LogD (pH = 7.4): 5.0665455
• Log P: 5.180449
• Molar Refractivity: 76.4331 cm^3
• Polarizability: 29.004105 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%