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Molecule
Diethylaminoethyl Chloride
CAS: 100-35-6 · C6H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-35-6
- Molecular Formula
- C6H14ClN
- Molecular Mass
- 135.64 g/mol
Identifiers
CAS Registry Number
100-35-6
SMILES
CCN(CC)CCCl
InChI Key
YMDNODNLFSHHCV-UHFFFAOYSA-N
InChI
InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3
Names and Synonyms
- Diethylaminoethyl Chloride Common Name
- Ethanamine, 2-chloro-N,N-diethyl- Synonym
- Triethylamine, 2-chloro- Synonym
- 2-Chloro-N,N-diethylethanamine Synonym
- 2-Chlorotriethylamine Synonym
- 2-(Diethylamino)-1-chloroethane Synonym
- Diethylaminoethyl chloride Synonym
- (2-Chloroethyl)diethylamine Synonym
- Diethyl(2-chloroethyl)amine Synonym
- N,N-Diethyl-2-chloroethylamine Synonym
- β-Chlorotriethylamine Synonym
- 1-Chloro-2-(diethylamino)ethane Synonym
- 2-(Diethylamino)chloroethane Synonym
- 2-(Diethylamino)ethyl chloride Synonym
- 2-(N,N-Diethylamino)ethyl chloride Synonym
- β-(Diethylamino)ethyl chloride Synonym
- N-(2-Chloroethyl)diethylamine Synonym
- N-(2-Chloroethyl)-N,N-diethylamine Synonym
- N,N-Diethylaminoethyl chloride Synonym
- 1-Diethylamino-2-chloroethane Synonym
- 2-Chloroethyl-N,N-diethylamine Synonym
- (β-Chloroethyl)diethylamine Synonym
- NSC 123446 Synonym
- 1-Chloro-2-(N,N-diethylamino)ethane Synonym
- 2-(N,N-Diethylamino)-1-chloroethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.64 g/mol | CAS Common Chemistry |
| 135.638 g/mol | RDKit | |
| 135.635 g/mol | chempirical lib | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9166 g/cm3 @ 22 °C | 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 1.567 | RDKit |
| Molar Refractivity | 38.508 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 135.081477128 g/mol | RDKit |
| Boiling Point | 51-52 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 135.64 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14ClN.
