2-chloro-6-phenylpyridine-3-carbonitrile

• ChemBase ID: 39668
• Molecular Formular: C12H7ClN2
• Molecular Mass: 214.65038
• Monoisotopic Mass: 214.02977591
• SMILES: n1c(c(ccc1c1ccccc1)C#N)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C12H7ClN2/c13-12-10(8-14)6-7-11(15-12)9-4-2-1-3-5-9/h1-7H
• InChIKey: NROZOMIVAHCNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-phenylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-phenylnicotinonitrile; 2-Chloro-6-phenylpyridine-3-carbonitrile; 2-Chloro-3-cyano-6-phenylpyridine

Database IDs

• CAS Number: 43083-14-3
• MDL Number: MFCD01316320
• PubChem SID: 161002975
• PubChem CID: 339000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4689672
• LogD (pH = 7.4): 3.4689672
• Log P: 3.4689672
• Molar Refractivity: 60.253 cm^3
• Polarizability: 24.176727 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 159 °C; 155-159°C

Safety Information

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

Product Information

• Purity: >95%; 95+%