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N-Ethyl-N-(2-Chloroethyl)Aniline
CAS: 92-49-9 | C10H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-49-9
Molecular Formula:
C10H14ClN
Molecular Mass:
183.68 g/mol
Names and Synonyms:
N-Ethyl-N-(2-Chloroethyl)Aniline
Benzenamine, N-(2-chloroethyl)-N-ethyl-
Aniline, N-(2-chloroethyl)-N-ethyl-
N-(2-Chloroethyl)-N-ethylbenzenamine
N-(2-Chloroethyl)-N-ethylaniline
Ethyl(chloroethyl)aniline
N-Ethyl-N-(2-chloroethyl)aniline
2-(N-Ethylanilino)ethyl chloride
Identifiers:
SMILES:
CCN(CCCl)c1ccccc1
InChI:
InChI=1S/C10H14ClN/c1-2-12(9-8-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
Key Properties
Boiling Point
251-253 °C
CAS Common Chemistry
Melting Point
45.5-46.5 °C
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 | 183.68 g/mol | CAS Common Chemistry |
| 183.68200000000004 g/mol | RDKit | |
| 183.081477128 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Ethyl-N-(2-chloroethyl)aniline | CAS Common Chemistry |
| Boiling Point | 251-253 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCN(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14ClN/c1-2-12(9-8-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBDNQNARCHWMSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5-46.5 °C | CAS Common Chemistry |
| Name | N-(2-Chloroethyl)-N-ethylbenzenamine | CAS Common Chemistry |
| N-Ethyl-N-(2-chloroethyl)aniline | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 2.7517000000000014 | RDKit |
| Molar Refractivity | 55.049000000000035 | RDKit |
