2,5,6-trichloro-4-methylpyridine-3-carbonitrile

• ChemBase ID: 69080
• Molecular Formular: C7H3Cl3N2
• Molecular Mass: 221.47112
• Monoisotopic Mass: 219.93618115
• SMILES: C(#N)c1c(c(c(nc1Cl)Cl)Cl)C
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C)Cl)Cl
• InChI: InChI=1S/C7H3Cl3N2/c1-3-4(2-11)6(9)12-7(10)5(3)8/h1H3
• InChIKey: MEICKJSSGQUWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trichloro-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2,5,6-trichloro-4-methylpyridine-3-carbonitrile
• Synonyms: 2,5,6-Trichloro-4-methylnicotinonitrile; 2,5,6-Trichloro-4-Methyl-3-pyridinecarbonitrile

Database IDs

• CAS Number: 63195-39-1
• MDL Number: MFCD09754021
• PubChem SID: 162034809
• PubChem CID: 33697879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3775795
• LogD (pH = 7.4): 3.3775795
• Log P: 3.3775795
• Molar Refractivity: 51.2009 cm^3
• Polarizability: 18.981522 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%