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4-Morpholinecarbonyl Chloride
CAS: 15159-40-7 | C5H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15159-40-7
Molecular Formula:
C5H8ClNO2
Molecular Weight:
149.57699999999997 g/mol
Names and Synonyms:
4-Morpholinecarbonyl Chloride
4-Morpholinecarbonyl chloride
Morpholinocarbonyl chloride
Morpholine, 4-(chlorocarbonyl)-
N-Chlorocarbonylmorpholine
4-(Chloroformyl)morpholine
4-Morpholinocarbonyl chloride
4-(Chlorocarbonyl)morpholine
NSC 50226
4-Morpholinecarboxylic acid chloride
N-Morpholinecarbonyl chloride
4-Morpholinylcarbonyl chloride
Morpholine-4-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)N1CCOCC1
InChI:
InChI=1S/C5H8ClNO2/c6-5(8)7-1-3-9-4-2-7/h1-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.58 g/mol | Legacy Database |
| density | 1.28 g/cm³ | Legacy Database |
| cas-boiling-point | 102 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)N1CCOCC1 None | Legacy Database |
| cas-density | 1.2816 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8ClNO2/c6-5(8)7-1-3-9-4-2-7/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XMWFMEYDRNJSOO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Morpholinecarbonyl chloride None | Legacy Database |
| LogP | 0.6774000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.57699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.024356176 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.641 | RDKit |
