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2-Chloro-N-Methylacetamide
CAS: 96-30-0 | C3H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-30-0
Molecular Formula:
C3H6ClNO
Molecular Mass:
107.54 g/mol
Names and Synonyms:
2-Chloro-N-Methylacetamide
Acetamide, 2-chloro-N-methyl-
2-Chloro-N-methylacetamide
α-Chloro-N-methylacetamide
N-Methylchloroacetamide
N-Methyl-2-chloroacetamide
NSC 1725
Identifiers:
SMILES:
CN=C(O)CCl
InChI:
InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)
Key Properties
Boiling Point
112-130 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
45-46 °C
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 | 107.54 g/mol | CAS Common Chemistry |
| 107.013791492 g/mol | RDKit | |
| Boiling Point | 112-130 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=HOZLOOPIXHWKCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 2-Chloro-N-methylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.8115000000000001 | RDKit |
| Molar Refractivity | 26.70779999999999 | RDKit |
