2-ethoxypyridine-3-carbonitrile

• ChemBase ID: 34048
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(c(nccc1)OCC)C#N
• Canonical SMILES: CCOc1ncccc1C#N
• InChI: InChI=1S/C8H8N2O/c1-2-11-8-7(6-9)4-3-5-10-8/h3-5H,2H2,1H3
• InChIKey: NJQMOOHWTMTWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-ethoxypyridine-3-carbonitrile
• Synonyms: 2-Ethoxynicotinonitrile; 3-Cyano-2-ethoxypyridine; 2-Ethoxynicotinonitrile 98%

Database IDs

• CAS Number: 14248-71-6
• MDL Number: MFCD08436064
• PubChem SID: 160997355
• PubChem CID: 24827485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4052634
• LogD (pH = 7.4): 1.4052638
• Log P: 1.4052638
• Molar Refractivity: 41.148 cm^3
• Polarizability: 15.628394 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C
• Hydrophobicity(logP): 1.566

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%