3-(morpholin-4-yl)propanenitrile

• ChemBase ID: 33818
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N#CCCN1CCOCC1
• Canonical SMILES: N#CCCN1CCOCC1
• InChI: InChI=1S/C7H12N2O/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2
• InChIKey: WXVKGHVDWWXBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)propanenitrile
• IUPAC Traditional name: 3-(morpholin-4-yl)propanenitrile
• Synonyms: 3-morpholinopropanenitrile; 3-(4-Morpholino)propionitrile; N-(2-Cyanoethyl)morpholine; 3-(4-Morpholino)propionitrile; 4-Morpholinepropionitrile; 3-Morpholin-4-ylpropanenitrile; 3-(morpholin-4-yl)propanenitrile; 4-吗啉基丙腈

Database IDs

• CAS Number: 4542-47-6; 65876-26-8
• EC Number: 224-894-9
• MDL Number: MFCD00006178
• Beilstein Number: 110425
• PubChem SID: 160997125
• PubChem CID: 78298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41898745
• LogD (pH = 7.4): -0.25788048
• Log P: -0.25538608
• Molar Refractivity: 38.8259 cm^3
• Polarizability: 14.962807 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-21°C
• Boiling Point: 106-109°C/7mm; 95-97°C
• Flash Point: >110°C(230°F)
• Density: 1.037
• Refractive Index: 1.4720
• Hydrophobicity(logP): -0.123

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 98+%