2-chloro-6-methoxypyridine-3-carbonitrile

• ChemBase ID: 53720
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: n1c(c(C#N)ccc1OC)Cl
• Canonical SMILES: COc1ccc(c(n1)Cl)C#N
• InChI: InChI=1S/C7H5ClN2O/c1-11-6-3-2-5(4-9)7(8)10-6/h2-3H,1H3
• InChIKey: CGBVKUXNDZFPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-methoxypyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-methoxypyridine-3-carbonitrile

Database IDs

• CAS Number: 121643-47-8
• MDL Number: MFCD18157688
• PubChem SID: 162058483
• PubChem CID: 14381110

CALCULATED PROPERTIES

• Log P: 1.8726777
• Molar Refractivity: 42.2655 cm^3
• Polarizability: 15.789155 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8726777
• LogD (pH = 7.4): 1.8726777

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%