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Chloro-N,N-Diethylacetamide
CAS: 2315-36-8 | C6H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2315-36-8
- Molecular Formula
- C6H12ClNO
- Molecular Mass
- 149.62 g/mol
Identifiers
CAS Registry Number
2315-36-8
SMILES
CCN(CC)C(=O)CCl
InChI Key
CQQUWTMMFMJEFE-UHFFFAOYSA-N
InChI
InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3
Names and Synonyms
- Chloro-N,N-Diethylacetamide Systematic Name
- Acetamide, 2-chloro-N,N-diethyl- Synonym
- 2-Chloro-N,N-diethylacetamide Synonym
- α-Chloro-N,N-diethylacetamide Synonym
- N-(Chloroacetyl)diethylamine Synonym
- N,N-Diethyl-2-chloroacetamide Synonym
- N,N-Diethylchloroacetamide Synonym
- Chloro-N,N-diethylacetamide Synonym
- 2-(Diethylamino)-2-oxoethyl chloride Synonym
- CDEA Synonym
- NSC 1726 Synonym
- N-(2-Chloroacetyl)diethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.62 g/mol | CAS Common Chemistry |
| 149.62099999999998 g/mol | RDKit | |
| 149.621 g/mol | RDKit | |
| 149.618 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0733 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 148-150 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(CC)CC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CQQUWTMMFMJEFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | Chloro-N,N-diethylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.0936 | RDKit |
| Molar Refractivity | 38.648 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 149.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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
Related
Related molecules
Other compounds with formula C6H12ClNO.
