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N-(2-Chloroethyl)-N-Ethyl-3-Methylbenzenamine
CAS: 22564-43-8 | C11H16ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22564-43-8
Molecular Formula:
C11H16ClN
Molecular Mass:
197.71 g/mol
Names and Synonyms:
N-(2-Chloroethyl)-N-Ethyl-3-Methylbenzenamine
Benzenamine, N-(2-chloroethyl)-N-ethyl-3-methyl-
m-Toluidine, N-(2-chloroethyl)-N-ethyl-
N-(2-Chloroethyl)-N-ethyl-3-methylbenzenamine
N-Chloroethyl-N-ethyl-m-toluidine
N-Ethyl-N-β-chloroethyl-m-toluidine
1-[N-Ethyl-N-(β-chloroethyl)amino]-3-methylbenzene
N-(2-Chloroethyl)-N-ethyl-m-toluidine
N-Ethyl-N-(2-chloroethyl)-m-toluidine
N-(2-Chloroethyl)-N-ethyl-N-toluidine
N-(2-Chloroethyl)-N-ethyl-3-methylaniline
Identifiers:
SMILES:
CCN(CCCl)c1cccc(C)c1
InChI:
InChI=1S/C11H16ClN/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
Key Properties
Boiling Point
143-144 °C @ Press: 13-14 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.71 g/mol | CAS Common Chemistry |
| 197.70900000000003 g/mol | RDKit | |
| 197.097127192 g/mol | RDKit | |
| Boiling Point | 143-144 °C @ Press: 13-14 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCN(C1=CC=CC(=C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClN/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DLRPOOIAFCOLII-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Chloroethyl)-N-ethyl-3-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.0601200000000013 | RDKit |
| Molar Refractivity | 59.78600000000004 | RDKit |
