2-chloro-4-phenylpyridine-3-carbonitrile

• ChemBase ID: 42365
• Molecular Formular: C12H7ClN2
• Molecular Mass: 214.65038
• Monoisotopic Mass: 214.02977591
• SMILES: c1(c(c2ccccc2)ccnc1Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nccc1c1ccccc1
• InChI: InChI=1S/C12H7ClN2/c13-12-11(8-14)10(6-7-15-12)9-4-2-1-3-5-9/h1-7H
• InChIKey: GYTQTBOCDGGMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-phenylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-4-phenylnicotinonitrile

Database IDs

• CAS Number: 163563-64-2
• MDL Number: MFCD01935958
• PubChem SID: 162047128
• PubChem CID: 2764384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0831168
• LogD (pH = 7.4): 3.0831168
• Log P: 3.0831168
• Molar Refractivity: 60.625 cm^3
• Polarizability: 24.177164 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%