2-(morpholin-4-yl)acetonitrile

• ChemBase ID: 33817
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N#CCN1CCOCC1
• Canonical SMILES: N#CCN1CCOCC1
• InChI: InChI=1S/C6H10N2O/c7-1-2-8-3-5-9-6-4-8/h2-6H2
• InChIKey: OOSOCAXREAGIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)acetonitrile
• IUPAC Traditional name: 4-morpholineacetonitrile
• Synonyms: 2-(morpholin-4-yl)acetonitrile; 2-morpholinoacetonitrile; Morpholin-4-ylacetonitrile

Database IDs

• CAS Number: 5807-02-3
• MDL Number: MFCD00023372
• PubChem SID: 160997124
• PubChem CID: 22055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.49761093
• LogD (pH = 7.4): -0.4924648
• Log P: -0.4923988
• Molar Refractivity: 34.1265 cm^3
• Polarizability: 13.127866 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.34

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%