triiodoacetonitrile

• ChemBase ID: 179148
• Molecular Formular: C2I3N
• Molecular Mass: 418.74151
• Monoisotopic Mass: 418.71649301
• SMILES: IC(I)(I)C#N
• Canonical SMILES: N#CC(I)(I)I
• InChI: InChI=1S/C2I3N/c3-2(4,5)1-6
• InChIKey: FPLKKVRZMCRRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triiodoacetonitrile
• IUPAC Traditional name: triiodoacetonitrile
• Synonyms: 2,2,2-Triiodoacetonitrile; Triiodoacetonitrile

Database IDs

• CAS Number: 861069-59-2
• PubChem SID: 164235058
• PubChem CID: 21421250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8641798
• LogD (pH = 7.4): 3.8641798
• Log P: 3.8641798
• Molar Refractivity: 50.9999 cm^3
• Polarizability: 20.803867 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T795290

A coloring agent with improved skin compatibility containing nitrile groups.