4-chloro-3-iodobenzonitrile

• ChemBase ID: 52325
• Molecular Formular: C7H3ClIN
• Molecular Mass: 263.46289
• Monoisotopic Mass: 262.89987478
• SMILES: C(#N)c1cc(c(cc1)Cl)I
• Canonical SMILES: N#Cc1ccc(c(c1)I)Cl
• InChI: InChI=1S/C7H3ClIN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
• InChIKey: WUNSVSXKDMQXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-iodobenzonitrile
• IUPAC Traditional name: 4-chloro-3-iodobenzonitrile
• Synonyms: 4-Chloro-3-iodobenzonitrile

Database IDs

• CAS Number: 914106-26-6
• MDL Number: MFCD09025674
• PubChem SID: 162057088
• PubChem CID: 16659396

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: 19.320835 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%