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Molecule
N-Ethyl-N-(2-Chloroethyl)Aniline
CAS: 92-49-9 · C10H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-49-9
- Molecular Formula
- C10H14ClN
- Molecular Mass
- 183.68 g/mol
Identifiers
CAS Registry Number
92-49-9
SMILES
CCN(CCCl)c1ccccc1
InChI Key
DBDNQNARCHWMSP-UHFFFAOYSA-N
InChI
InChI=1S/C10H14ClN/c1-2-12(9-8-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
Names and Synonyms
- N-Ethyl-N-(2-Chloroethyl)Aniline Synonym
- Benzenamine, N-(2-chloroethyl)-N-ethyl- Synonym
- Aniline, N-(2-chloroethyl)-N-ethyl- Synonym
- N-(2-Chloroethyl)-N-ethylbenzenamine Synonym
- N-(2-Chloroethyl)-N-ethylaniline Synonym
- Ethyl(chloroethyl)aniline Synonym
- N-Ethyl-N-(2-chloroethyl)aniline Synonym
- 2-(N-Ethylanilino)ethyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.68 g/mol | CAS Common Chemistry |
| 183.68200000000004 g/mol | RDKit | |
| 183.682 g/mol | RDKit | |
| 183.679 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 2.7517000000000014 | RDKit |
| 2.7517 | RDKit | |
| Molar Refractivity | 55.049000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 183.081477128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 183.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14ClN.
