2-chloro-4-(4-methylphenyl)pyridine-3-carbonitrile

• ChemBase ID: 42523
• Molecular Formular: C13H9ClN2
• Molecular Mass: 228.67696
• Monoisotopic Mass: 228.04542598
• SMILES: c1(c(c2ccc(cc2)C)ccnc1Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nccc1c1ccc(cc1)C
• InChI: InChI=1S/C13H9ClN2/c1-9-2-4-10(5-3-9)11-6-7-16-13(14)12(11)8-15/h2-7H,1H3
• InChIKey: DTCCOIWAFVWTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056677
• PubChem SID: 162047286
• PubChem CID: 18526044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.596538
• LogD (pH = 7.4): 3.596538
• Log P: 3.596538
• Molar Refractivity: 65.6662 cm^3
• Polarizability: 25.942049 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%