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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 Mass:
121.57 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)
Key Properties
Boiling Point
135-136 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.16 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 | 121.57 g/mol | CAS Common Chemistry |
| 121.56700000000001 g/mol | RDKit | |
| 121.029441556 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.163 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 135-136 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8ClNO/c1-4(7)6-3-2-5/h2-3H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=HSKNJSHFPPHTAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Chloroethyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.2016 | RDKit |
| Molar Refractivity | 31.324799999999993 | RDKit |
