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

• ChemBase ID: 41202
• Molecular Formular: C8H6BrClN2
• Molecular Mass: 245.50364
• Monoisotopic Mass: 243.94028788
• SMILES: c1(c(nc(c(c1C)Br)C)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C)Br)C
• InChI: InChI=1S/C8H6BrClN2/c1-4-6(3-11)8(10)12-5(2)7(4)9/h1-2H3
• InChIKey: UUEREACRVVTQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-chloro-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

Database IDs

• CAS Number: 42951-71-3
• MDL Number: MFCD03791216
• PubChem SID: 162045965
• PubChem CID: 2763844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8494356
• LogD (pH = 7.4): 2.8494356
• Log P: 2.8494356
• Molar Refractivity: 52.7443 cm^3
• Polarizability: 19.683346 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%