2-ethoxyacetonitrile

• ChemBase ID: 282777
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: N#CCOCC
• Canonical SMILES: CCOCC#N
• InChI: InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3
• InChIKey: WPYUCWSMVJJWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyacetonitrile
• IUPAC Traditional name: 2-ethoxyacetonitrile
• Synonyms: 2-ethoxyacetonitrile

Database IDs

• MDL Number: MFCD09934087
• PubChem SID: 180668308
• PubChem CID: 143946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.017289564
• LogD (pH = 7.4): 0.017289564
• Log P: 0.017289564
• Molar Refractivity: 22.825 cm^3
• Polarizability: 8.650494 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.287

Product Information

• Purity: 95%