2-chloro-5-iodobenzonitrile

• ChemBase ID: 52323
• Molecular Formular: C7H3ClIN
• Molecular Mass: 263.46289
• Monoisotopic Mass: 262.89987478
• SMILES: C(#N)c1c(ccc(c1)I)Cl
• Canonical SMILES: N#Cc1cc(I)ccc1Cl
• InChI: InChI=1S/C7H3ClIN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H
• InChIKey: RXNOBNYCCAEGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodobenzonitrile
• IUPAC Traditional name: 2-chloro-5-iodobenzonitrile
• Synonyms: 2-Chloro-5-iodobenzonitrile; 2-Chloro-5-iodobenzonitrile 98%

Database IDs

• CAS Number: 289039-29-8
• MDL Number: MFCD00672973
• PubChem SID: 162057086
• PubChem CID: 24721573

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: 19.320284 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%