2-chloro-6-(4-fluorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 39672
• Molecular Formular: C12H6ClFN2
• Molecular Mass: 232.6408432
• Monoisotopic Mass: 232.0203541
• SMILES: n1c(c(ccc1c1ccc(cc1)F)C#N)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C12H6ClFN2/c13-12-9(7-15)3-6-11(16-12)8-1-4-10(14)5-2-8/h1-6H
• InChIKey: VJYNNRPTVYPCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-fluorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(4-fluorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-(4-fluorophenyl)nicotinonitrile; 2-Chloro-6-(4-fluorophenyl)nicotinonitrile 97%; 2-Chloro-6-(4-fluorophenyl)nicotinonitrile; 2-Chloro-6-(4-fluorophenyl)pyridine-3-carbonitrile; 2-Chloro-3-cyano-6-(4-fluorophenyl)pyridine; 2-氯-3-氰基-6-(4-氟苯基)吡啶

Database IDs

• CAS Number: 31776-83-7
• MDL Number: MFCD00215072
• PubChem SID: 161002979
• PubChem CID: 2773734

CALCULATED PROPERTIES

• Log P: 3.611669
• Molar Refractivity: 60.4694 cm^3
• Polarizability: 23.806522 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.611669
• LogD (pH = 7.4): 3.611669

PROPERTIES

Physical Property

• Melting Point: 173 - 176 °C; 173-176°C

Safety Information

• Storage Warning: IRRITANT; 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%; 96%; 98%