4-chloro-2,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 239213
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(c(nc(cc1Cl)C)C)C#N
• Canonical SMILES: N#Cc1c(Cl)cc(nc1C)C
• InChI: InChI=1S/C8H7ClN2/c1-5-3-8(9)7(4-10)6(2)11-5/h3H,1-2H3
• InChIKey: UDDMFGVPELWNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 4-chloro-2,6-dimethylpyridine-3-carbonitrile
• Synonyms: 4-chloro-2,6-dimethylpyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD18803352
• PubChem SID: 164295123
• PubChem CID: 13688050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4782199
• LogD (pH = 7.4): 1.4784516
• Log P: 1.4784546
• Molar Refractivity: 43.6105 cm^3
• Polarizability: 16.692717 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.023

Product Information

• Purity: 95%