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Molecule
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
Identifiers
CAS Registry Number
7355-58-0
SMILES
CC(O)=NCCCl
InChI Key
HSKNJSHFPPHTAQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8ClNO/c1-4(7)6-3-2-5/h2-3H2,1H3,(H,6,7)
Names and Synonyms
- N-(2-Chloroethyl)Acetamide Synonym
- Acetamide, N-(2-chloroethyl)- Synonym
- N-(2-Chloroethyl)acetamide Synonym
- N-Acetyl-2-chloroethylamine Synonym
- NSC 30247 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.57 g/mol | CAS Common Chemistry |
| 121.56700000000001 g/mol | RDKit | |
| 121.567 g/mol | RDKit | |
| 121.564 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.163 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 121.029441556 g/mol | RDKit |
| Boiling Point | 135-136 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 121.57 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8ClNO.
