3-chloro-5-iodobenzonitrile

• ChemBase ID: 77582
• Molecular Formular: C7H3ClIN
• Molecular Mass: 263.46289
• Monoisotopic Mass: 262.89987478
• SMILES: Ic1cc(cc(c1)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)cc(c1)I
• InChI: InChI=1S/C7H3ClIN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChIKey: MOXWXOASLNWUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-iodobenzonitrile
• IUPAC Traditional name: 3-chloro-5-iodobenzonitrile
• Synonyms: 3-Chloro-5-iodobenzonitrile 99%

Database IDs

• CAS Number: 289039-30-1
• MDL Number: MFCD00672974
• PubChem SID: 162042454
• PubChem CID: 24721574

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: 19.306654 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold