6-chloro-5-iodopyridine-3-carbonitrile

• ChemBase ID: 51789
• Molecular Formular: C6H2ClIN2
• Molecular Mass: 264.45095
• Monoisotopic Mass: 263.89512375
• SMILES: n1c(c(cc(C#N)c1)I)Cl
• Canonical SMILES: N#Cc1cnc(c(c1)I)Cl
• InChI: InChI=1S/C6H2ClIN2/c7-6-5(8)1-4(2-9)3-10-6/h1,3H
• InChIKey: WNFBAKJMIWPAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-iodopyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-5-iodopyridine-3-carbonitrile
• Synonyms: 6-Chloro-5-iodopyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD16710295
• PubChem SID: 162056552
• PubChem CID: 51072043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.364836
• LogD (pH = 7.4): 2.364836
• Log P: 2.364836
• Molar Refractivity: 48.8513 cm^3
• Polarizability: 18.606327 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%