2-chloro-6-iodobenzonitrile

• ChemBase ID: 164352
• Molecular Formular: C7H3ClIN
• Molecular Mass: 263.46289
• Monoisotopic Mass: 262.89987478
• SMILES: c1ccc(c(c1I)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)cccc1I
• InChI: InChI=1S/C7H3ClIN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• InChIKey: MSYWVDNGKVMKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-iodobenzonitrile
• IUPAC Traditional name: 2-chloro-6-iodobenzonitrile
• Synonyms: 2-Chloro-6-iodobenzonitrile

Database IDs

• CAS Number: 89642-53-5
• PubChem SID: 162258487
• PubChem CID: 621840

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: 19.327225 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%