2-chloro-5-phenylpyridine-3-carbonitrile

• ChemBase ID: 41635
• Molecular Formular: C12H7ClN2
• Molecular Mass: 214.65038
• Monoisotopic Mass: 214.02977591
• SMILES: c1(c(ncc(c1)c1ccccc1)Cl)C#N
• Canonical SMILES: N#Cc1cc(cnc1Cl)c1ccccc1
• InChI: InChI=1S/C12H7ClN2/c13-12-10(7-14)6-11(8-15-12)9-4-2-1-3-5-9/h1-6,8H
• InChIKey: DBOYDCQWVLJOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5-phenylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-5-phenylnicotinonitrile; 2-Chloro-5-phenylnicotinonitrile; 2-Chloro-5-phenylpyridine-3-carbonitrile; 2-Chloro-3-cyano-5-phenylpyridine; 2-氯-3-氰基-5苯基吡啶

Database IDs

• CAS Number: 10177-10-3
• MDL Number: MFCD00231610
• PubChem SID: 162046398
• PubChem CID: 2764043

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: 24.173283 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 147 °C; 143-147°C; 143-147°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: >95%; 98%