4-(morpholin-4-yl)butanenitrile

• ChemBase ID: 57527
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N#CCCCN1CCOCC1
• Canonical SMILES: N#CCCCN1CCOCC1
• InChI: InChI=1S/C8H14N2O/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2,4-8H2
• InChIKey: DNHBZJPTXSALLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)butanenitrile
• IUPAC Traditional name: 4-(morpholin-4-yl)butanenitrile
• Synonyms: 4-morpholinobutanenitrile; 4-Morpholin-4-ylbutanenitrile; 4-(Morpholin-4-yl)butyronitrile; 4-(Morpholin-4-yl)butanenitrile

Database IDs

• CAS Number: 5807-11-4
• MDL Number: MFCD00023393
• PubChem SID: 162062290
• PubChem CID: 294574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2133876
• LogD (pH = 7.4): -0.049747422
• Log P: 0.03327513
• Molar Refractivity: 43.5809 cm^3
• Polarizability: 16.800053 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.128

Safety Information

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

Product Information

• Purity: 95%