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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 Mass:
135.64 g/mol
Names and Synonyms:
Diethylaminoethyl Chloride
Ethanamine, 2-chloro-N,N-diethyl-
Triethylamine, 2-chloro-
2-Chloro-N,N-diethylethanamine
2-Chlorotriethylamine
2-(Diethylamino)-1-chloroethane
Diethylaminoethyl chloride
(2-Chloroethyl)diethylamine
Diethyl(2-chloroethyl)amine
N,N-Diethyl-2-chloroethylamine
β-Chlorotriethylamine
1-Chloro-2-(diethylamino)ethane
2-(Diethylamino)chloroethane
2-(Diethylamino)ethyl chloride
2-(N,N-Diethylamino)ethyl chloride
β-(Diethylamino)ethyl chloride
N-(2-Chloroethyl)diethylamine
N-(2-Chloroethyl)-N,N-diethylamine
N,N-Diethylaminoethyl chloride
1-Diethylamino-2-chloroethane
2-Chloroethyl-N,N-diethylamine
(β-Chloroethyl)diethylamine
NSC 123446
1-Chloro-2-(N,N-diethylamino)ethane
2-(N,N-Diethylamino)-1-chloroethane
Identifiers:
SMILES:
CCN(CC)CCCl
InChI:
InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3
Key Properties
Boiling Point
51-52 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
173-175 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.64 g/mol | CAS Common Chemistry |
| 135.638 g/mol | RDKit | |
| 135.081477128 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9166 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 51-52 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMDNODNLFSHHCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-175 °C | CAS Common Chemistry |
| Name | Diethylaminoethyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 1.567 | RDKit |
| Molar Refractivity | 38.508 | RDKit |
