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N-(2-Chloroethyl)Acetamide
CAS: 7355-58-0 | C4H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7355-58-0
Molecular Formula:
C4H8ClNO
Molecular Weight:
121.56700000000001 g/mol
Names and Synonyms:
N-(2-Chloroethyl)Acetamide
Acetamide, N-(2-chloroethyl)-
N-(2-Chloroethyl)acetamide
N-Acetyl-2-chloroethylamine
NSC 30247
Identifiers:
SMILES:
CC(O)=NCCCl
InChI:
InChI=1S/C4H8ClNO/c1-4(7)6-3-2-5/h2-3H2,1H3,(H,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.56700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.029441556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2016 | RDKit |
| molecular_mass | 121.57 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| cas-boiling-point | 135-136 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(NCCCl)C None | Legacy Database |
| cas-density | 1.163 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8ClNO/c1-4(7)6-3-2-5/h2-3H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=HSKNJSHFPPHTAQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-(2-Chloroethyl)acetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.324799999999993 | RDKit |
