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Molecule
2-Chloro-N,N-Dimethylacetamide
CAS: 2675-89-0 · C4H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2675-89-0
- Molecular Formula
- C4H8ClNO
- Molecular Mass
- 121.57 g/mol
Identifiers
CAS Registry Number
2675-89-0
SMILES
CN(C)C(=O)CCl
InChI Key
XBPPLECAZBTMMK-UHFFFAOYSA-N
InChI
InChI=1S/C4H8ClNO/c1-6(2)4(7)3-5/h3H2,1-2H3
Names and Synonyms
- 2-Chloro-N,N-Dimethylacetamide Synonym
- Acetamide, 2-chloro-N,N-dimethyl- Synonym
- 2-Chloro-N,N-dimethylacetamide Synonym
- α-Chloro-N,N-dimethylacetamide Synonym
- N,N-Dimethylchloroacetamide Synonym
- N,N-Dimethyl-2-chloroacetamide Synonym
- N,N-Dimethyl-α-chloroacetamide Synonym
- 2-Chloro-N,N′-dimethylacetamide Synonym
- 2-Chlorodimethylacetamide Synonym
- NSC 1193 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.57 g/mol | CAS Common Chemistry |
| 121.567 g/mol | RDKit | |
| 121.564 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H8ClNO/c1-6(2)4(7)3-5/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBPPLECAZBTMMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15-16 °C | CAS Common Chemistry |
| Name | 2-Chloro-N,N-dimethylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.3133999999999999 | RDKit |
| 0.3134 | RDKit | |
| Molar Refractivity | 29.413999999999987 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 | 99-101 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8ClNO.
