2,5-diiodobenzonitrile

• ChemBase ID: 52387
• Molecular Formular: C7H3I2N
• Molecular Mass: 354.91436
• Monoisotopic Mass: 354.8354951
• SMILES: C(#N)c1c(ccc(c1)I)I
• Canonical SMILES: N#Cc1cc(I)ccc1I
• InChI: InChI=1S/C7H3I2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
• InChIKey: SXOHPRPFFZRIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diiodobenzonitrile
• IUPAC Traditional name: 2,5-diiodobenzonitrile
• Synonyms: 2,5-Diiodobenzonitrile

Database IDs

• CAS Number: 79887-24-4
• MDL Number: MFCD00463830
• PubChem SID: 162057150
• PubChem CID: 3831471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.687231
• LogD (pH = 7.4): 3.687231
• Log P: 3.687231
• Molar Refractivity: 58.5046 cm^3
• Polarizability: 22.822283 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%