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Diethylaminoethyl Chloride
CAS: 100-35-6 | C6H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-35-6
Molecular Formula:
C6H14ClN
Molecular Weight:
135.638 g/mol
Names and Synonyms:
Diethylaminoethyl Chloride
2-(N,N-Diethylamino)-1-chloroethane
(β-Chloroethyl)diethylamine
2-Chloroethyl-N,N-diethylamine
1-Chloro-2-(diethylamino)ethane
(2-Chloroethyl)diethylamine
Diethylaminoethyl chloride
N,N-Diethylaminoethyl chloride
N-(2-Chloroethyl)diethylamine
1-Chloro-2-(N,N-diethylamino)ethane
1-Diethylamino-2-chloroethane
β-(Diethylamino)ethyl chloride
2-(Diethylamino)chloroethane
β-Chlorotriethylamine
N,N-Diethyl-2-chloroethylamine
2-(Diethylamino)-1-chloroethane
2-Chloro-N,N-diethylethanamine
Triethylamine, 2-chloro-
Ethanamine, 2-chloro-N,N-diethyl-
NSC 123446
N-(2-Chloroethyl)-N,N-diethylamine
2-(N,N-Diethylamino)ethyl chloride
2-(Diethylamino)ethyl chloride
Diethyl(2-chloroethyl)amine
2-Chlorotriethylamine
Identifiers:
SMILES:
CCN(CC)CCCl
InChI:
InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.638 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.081477128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.567 | RDKit |
| molecular_mass | 135.64 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 51-52 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | ClCCN(CC)CC None | Legacy Database |
| cas-density | 0.9166 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YMDNODNLFSHHCV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 173-175 °C None | Legacy Database |
| cas-name | Diethylaminoethyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.508 | RDKit |
