2,2-diiodoacetonitrile

• ChemBase ID: 167487
• Molecular Formular: C2HI2N
• Molecular Mass: 292.84498
• Monoisotopic Mass: 292.81984504
• SMILES: C(I)(I)C#N
• Canonical SMILES: IC(C#N)I
• InChI: InChI=1S/C2HI2N/c3-2(4)1-5/h2H
• InChIKey: KYQFQQBHGKPDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diiodoacetonitrile
• IUPAC Traditional name: 2,2-diiodoacetonitrile
• Synonyms: 2,2-Diiodoacetonitrile; Diiodoacetonitrile

Database IDs

• CAS Number: 959961-04-7
• PubChem SID: 162261620
• PubChem CID: 71316111

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2542334
• LogD (pH = 7.4): 2.2542334
• Log P: 2.2542334
• Molar Refractivity: 37.2868 cm^3
• Polarizability: 15.202989 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D446560

A coloring agent with improved skin compatibility containing nitrile groups.