5-bromo-2-chloro-6-phenylpyridine-3-carbonitrile

• ChemBase ID: 51460
• Molecular Formular: C12H6BrClN2
• Molecular Mass: 293.54644
• Monoisotopic Mass: 291.94028788
• SMILES: n1c(c(C#N)cc(c1c1ccccc1)Br)Cl
• Canonical SMILES: N#Cc1cc(Br)c(nc1Cl)c1ccccc1
• InChI: InChI=1S/C12H6BrClN2/c13-10-6-9(7-15)12(14)16-11(10)8-4-2-1-3-5-8/h1-6H
• InChIKey: RFODHGDYXLVIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-chloro-6-phenylpyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-chloro-6-phenylnicotinonitrile; 5-Bromo-2-chloro-6-phenylpyridine-3-carbonitrile; 5-Bromo-2-chloro-6-phenylnicotinonitrile 95+%

Database IDs

• MDL Number: MFCD16622787
• PubChem SID: 162056223
• PubChem CID: 49757540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2377195
• LogD (pH = 7.4): 4.2377195
• Log P: 4.2377195
• Molar Refractivity: 67.8758 cm^3
• Polarizability: 26.883286 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%