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Molecule
4-Morpholinepropanenitrile
CAS: 4542-47-6 · C7H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4542-47-6
- Molecular Formula
- C7H12N2O
- Molecular Mass
- 140.19 g/mol
Identifiers
CAS Registry Number
4542-47-6
SMILES
N#CCCN1CCOCC1
InChI Key
WXVKGHVDWWXBJX-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2O/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2
Names and Synonyms
- 4-Morpholinepropanenitrile Systematic Name
- 4-Morpholinepropanenitrile Synonym
- 4-Morpholinepropionitrile Synonym
- β-Morpholinopropionitrile Synonym
- 3-Morpholinopropionitrile Synonym
- 3-Morpholinopropanenitrile Synonym
- NSC 20547 Synonym
- NSC 41718 Synonym
- N-(2-Cyanoethyl)morpholine Synonym
- 3-(Morpholin-4-yl)propionitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.19 g/mol | CAS Common Chemistry |
| 140.18599999999998 g/mol | RDKit | |
| 140.186 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0375 g/cm3 | 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 |
| 36.26 Ų | RDKit | |
| LogP | 0.23228000000000004 | RDKit |
| 0.2323 | RDKit | |
| Molar Refractivity | 37.489000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 140.094963004 g/mol | RDKit |
| Boiling Point | 133-134 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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Quick conversion
MW = 140.19 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2O.
