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Molecule
2-Chloro-N-Methylacetamide
CAS: 96-30-0 · C3H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-30-0
- Molecular Formula
- C3H6ClNO
- Molecular Mass
- 107.54 g/mol
Identifiers
CAS Registry Number
96-30-0
SMILES
CN=C(O)CCl
InChI Key
HOZLOOPIXHWKCI-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)
Names and Synonyms
- 2-Chloro-N-Methylacetamide Systematic Name
- Acetamide, 2-chloro-N-methyl- Synonym
- 2-Chloro-N-methylacetamide Synonym
- α-Chloro-N-methylacetamide Synonym
- N-Methylchloroacetamide Synonym
- N-Methyl-2-chloroacetamide Synonym
- NSC 1725 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.54 g/mol | CAS Common Chemistry |
| 107.537 g/mol | chempirical lib | |
| 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 |
| 0.8115 | RDKit | |
| Molar Refractivity | 26.70779999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 107.013791492 g/mol | RDKit |
| Boiling Point | 112-130 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 107.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6ClNO.
