3-chloro-2-iodobenzonitrile

• ChemBase ID: 801366
• Molecular Formular: C7H3ClIN
• Molecular Mass: 263.46289
• Monoisotopic Mass: 262.89987478
• SMILES: c1(c(c(ccc1)Cl)I)C#N
• Canonical SMILES: N#Cc1cccc(c1I)Cl
• InChI: InChI=1S/C7H3ClIN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
• InChIKey: LRKGKRCXVFYLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-iodobenzonitrile
• IUPAC Traditional name: 3-chloro-2-iodobenzonitrile
• Synonyms: 3-CHLORO-2-IODOBENZONITRILE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3623312
• LogD (pH = 7.4): 3.3623312
• Log P: 3.3623312
• Molar Refractivity: 49.9469 cm^3
• Polarizability: 19.32747 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%