2-chloro-6-(3,4-dichlorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 39671
• Molecular Formular: C12H5Cl3N2
• Molecular Mass: 283.5405
• Monoisotopic Mass: 281.95183121
• SMILES: c1c(c(cc(c1)c1nc(c(cc1)C#N)Cl)Cl)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H5Cl3N2/c13-9-3-1-7(5-10(9)14)11-4-2-8(6-16)12(15)17-11/h1-5H
• InChIKey: GWNZPDTZGHASFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(3,4-dichlorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(3,4-dichlorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-(3,4-dichlorophenyl)nicotinonitrile

Database IDs

• MDL Number: MFCD08056600
• PubChem SID: 161002978
• PubChem CID: 18525951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6770563
• LogD (pH = 7.4): 4.6770563
• Log P: 4.6770563
• Molar Refractivity: 69.8626 cm^3
• Polarizability: 27.933111 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 166 °C; 163-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%