3,5-dichloro-2-methoxypyridine-4-carbonitrile

• ChemBase ID: 50976
• Molecular Formular: C7H4Cl2N2O
• Molecular Mass: 203.02546
• Monoisotopic Mass: 201.97006812
• SMILES: c1(c(c(ncc1Cl)OC)Cl)C#N
• Canonical SMILES: COc1ncc(c(c1Cl)C#N)Cl
• InChI: InChI=1S/C7H4Cl2N2O/c1-12-7-6(9)4(2-10)5(8)3-11-7/h3H,1H3
• InChIKey: DNMJPGZYWAKIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-methoxypyridine-4-carbonitrile
• IUPAC Traditional name: 3,5-dichloro-2-methoxypyridine-4-carbonitrile
• Synonyms: 3,5-Dichloro-2-methoxypyridine-4-carbonitrile; 4-Cyano-3,5-dichloro-2-methoxypyridine; 3,5-Dichloro-2-methoxyisonicotinonitrile

Database IDs

• MDL Number: MFCD14584802
• PubChem SID: 162055739
• PubChem CID: 50853162

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2565453
• Log P: 2.2565453
• Molar Refractivity: 46.009 cm^3
• Polarizability: 17.74097 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): 2.2565453

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%