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

• ChemBase ID: 297507
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: COc1ccc(cc1)c1ccc(c(n1)Cl)C#N
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(n1)Cl)C#N
• InChI: InChI=1S/C13H9ClN2O/c1-17-11-5-2-9(3-6-11)12-7-4-10(8-15)13(14)16-12/h2-7H,1H3
• InChIKey: PELDIRQBLYTDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-(4-methoxyphenyl)nicotinonitrile; 2-Chloro-6-(4-methoxyphenyl)pyridine-3-carbonitrile; 2-Chloro-3-cyano-6-(4-methoxyphenyl)pyridine; 2-氯-3-氰基-6-(4-甲氧基苯基)吡啶

Database IDs

• CAS Number: 306977-91-3
• MDL Number: MFCD00215274
• PubChem SID: 180683038
• PubChem CID: 2768878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3112957
• LogD (pH = 7.4): 3.3112957
• Log P: 3.3112957
• Molar Refractivity: 66.7162 cm^3
• Polarizability: 26.673868 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148°C dec.

Safety Information

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

Product Information

• Purity: 98%