2-chloro-4-iodopyridine-3-carbonitrile

• ChemBase ID: 44894
• Molecular Formular: C6H2ClIN2
• Molecular Mass: 264.45095
• Monoisotopic Mass: 263.89512375
• SMILES: c1cnc(c(c1I)C#N)Cl
• Canonical SMILES: N#Cc1c(I)ccnc1Cl
• InChI: InChI=1S/C6H2ClIN2/c7-6-4(3-9)5(8)1-2-10-6/h1-2H
• InChIKey: BQFOSZGLMPGGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodopyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-iodopyridine-3-carbonitrile
• Synonyms: 2-Chloro-4-iodonicotinonitrile; 2-Chloro-3-cyano-4-iodopyridine; 2-Chloro-4-iodo-3-pyridinecarbonitrile

Database IDs

• CAS Number: 1171919-75-7
• MDL Number: MFCD12401632
• PubChem SID: 162049657
• PubChem CID: 46737831

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: 18.606459 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-147 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H2ClIN2

DETAILS

Sigma Aldrich - 748749

包装
500 mg in glass bottle