2,5-dichloro-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 15052
• Molecular Formular: C8H6Cl2N2
• Molecular Mass: 201.05264
• Monoisotopic Mass: 199.99080356
• SMILES: C(#N)c1c(c(c(nc1Cl)C)Cl)C
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C)Cl)C
• InChI: InChI=1S/C8H6Cl2N2/c1-4-6(3-11)8(10)12-5(2)7(4)9/h1-2H3
• InChIKey: UCGWYTUBYASPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dichloro-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2,5-Dichloro-4,6-dimethylnicotinonitrile; 2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile

Database IDs

• CAS Number: 91591-63-8
• MDL Number: MFCD00052631
• PubChem SID: 160978359
• PubChem CID: 334852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6847277
• LogD (pH = 7.4): 2.6847277
• Log P: 2.6847277
• Molar Refractivity: 49.9263 cm^3
• Polarizability: 18.684439 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C; 85-87°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%