6-chloro-4-methoxypyridine-3-carbonitrile

• ChemBase ID: 61572
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1(c(cc(nc1)Cl)OC)C#N
• Canonical SMILES: COc1cc(Cl)ncc1C#N
• InChI: InChI=1S/C7H5ClN2O/c1-11-6-2-7(8)10-4-5(6)3-9/h2,4H,1H3
• InChIKey: QGEATODEGYRNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-4-methoxypyridine-3-carbonitrile
• Synonyms: 6-Chloro-4-methoxypyridine-3-carbonitrile

Database IDs

• CAS Number: 1187190-69-7
• MDL Number: MFCD16250655
• PubChem SID: 162027313
• PubChem CID: 54758841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.27822
• LogD (pH = 7.4): 1.2782202
• Log P: 1.2782202
• Molar Refractivity: 41.952 cm^3
• Polarizability: 15.768541 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 125 °C; 124-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%