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4-Morpholinepropanenitrile
CAS: 4542-47-6 | C7H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4542-47-6
Molecular Formula:
C7H12N2O
Molecular Mass:
140.19 g/mol
Names and Synonyms:
4-Morpholinepropanenitrile
4-Morpholinepropanenitrile
4-Morpholinepropionitrile
β-Morpholinopropionitrile
3-Morpholinopropionitrile
3-Morpholinopropanenitrile
NSC 20547
NSC 41718
N-(2-Cyanoethyl)morpholine
3-(Morpholin-4-yl)propionitrile
Identifiers:
SMILES:
N#CCCN1CCOCC1
InChI:
InChI=1S/C7H12N2O/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2
Key Properties
Boiling Point
133-134 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
20.4-20.6 °C
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.19 g/mol | CAS Common Chemistry |
| 140.18599999999998 g/mol | RDKit | |
| 140.094963004 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0375 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 133-134 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCN1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2O/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WXVKGHVDWWXBJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.4-20.6 °C | CAS Common Chemistry |
| Name | 4-Morpholinepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.260000000000005 Ų | RDKit |
| LogP | 0.23228000000000004 | RDKit |
| Molar Refractivity | 37.489000000000004 | RDKit |
