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Molecule
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
Identifiers
CAS Registry Number
22564-43-8
SMILES
CCN(CCCl)c1cccc(C)c1
InChI Key
DLRPOOIAFCOLII-UHFFFAOYSA-N
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
Names and Synonyms
- N-(2-Chloroethyl)-N-Ethyl-3-Methylbenzenamine Common Name
- Benzenamine, N-(2-chloroethyl)-N-ethyl-3-methyl- Synonym
- m-Toluidine, N-(2-chloroethyl)-N-ethyl- Synonym
- N-(2-Chloroethyl)-N-ethyl-3-methylbenzenamine Synonym
- N-Chloroethyl-N-ethyl-m-toluidine Synonym
- N-Ethyl-N-β-chloroethyl-m-toluidine Synonym
- 1-[N-Ethyl-N-(β-chloroethyl)amino]-3-methylbenzene Synonym
- N-(2-Chloroethyl)-N-ethyl-m-toluidine Synonym
- N-Ethyl-N-(2-chloroethyl)-m-toluidine Synonym
- N-(2-Chloroethyl)-N-ethyl-N-toluidine Synonym
- N-(2-Chloroethyl)-N-ethyl-3-methylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.71 g/mol | CAS Common Chemistry |
| 197.70900000000003 g/mol | RDKit | |
| 197.709 g/mol | RDKit | |
| 197.706 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 3.0601200000000013 | RDKit |
| 3.0601 | RDKit | |
| Molar Refractivity | 59.78600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 197.097127192 g/mol | RDKit |
| Boiling Point | 143-144 °C @ 13-14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 197.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClN.
