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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 Weight:
149.62099999999998 g/mol
Names and Synonyms:
Chloro-N,N-Diethylacetamide
N-(2-Chloroacetyl)diethylamine
NSC 1726
CDEA
2-(Diethylamino)-2-oxoethyl chloride
Chloro-N,N-diethylacetamide
N,N-Diethylchloroacetamide
N,N-Diethyl-2-chloroacetamide
N-(Chloroacetyl)diethylamine
α-Chloro-N,N-diethylacetamide
2-Chloro-N,N-diethylacetamide
Acetamide, 2-chloro-N,N-diethyl-
Identifiers:
SMILES:
CCN(CC)C(=O)CCl
InChI:
InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.62 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 148-150 °C None | Legacy Database |
| cas-canonical-smile | O=C(N(CC)CC)CCl None | Legacy Database |
| cas-density | 1.0733 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CQQUWTMMFMJEFE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 58 °C None | Legacy Database |
| cas-name | Chloro-N,N-diethylacetamide None | Legacy Database |
| LogP | 1.0936 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.62099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.060741684 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.648 | RDKit |
