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N-(2-Chloroethyl)-4-[2-(2,6-Dichloro-4-Nitrophenyl)Diazenyl]-N-Ethyl-3-Methylbenzenamine
CAS: 63741-10-6 | C17H17Cl3N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63741-10-6
Molecular Formula:
C17H17Cl3N4O2
Molecular Mass:
415.71 g/mol
Names and Synonyms:
N-(2-Chloroethyl)-4-[2-(2,6-Dichloro-4-Nitrophenyl)Diazenyl]-N-Ethyl-3-Methylbenzenamine
Benzenamine, N-(2-chloroethyl)-4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methyl-
Benzenamine, N-(2-chloroethyl)-4-[(2,6-dichloro-4-nitrophenyl)azo]-N-ethyl-3-methyl-
N-(2-Chloroethyl)-4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylbenzenamine
N-(2-Chloroethyl)-4-[(2,6-dichloro-4-nitrophenyl)azo]-N-ethyl-m-toluidine
Identifiers:
SMILES:
CCN(CCCl)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(C)c1
InChI:
InChI=1S/C17H17Cl3N4O2/c1-3-23(7-6-18)12-4-5-16(11(2)8-12)21-22-17-14(19)9-13(24(25)26)10-15(17)20/h4-5,8-10H,3,6-7H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.71 g/mol | CAS Common Chemistry |
| 415.7080000000002 g/mol | RDKit | |
| 414.04170882399995 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(N=NC2=CC=C(C=C2C)N(CC)CCCl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17Cl3N4O2/c1-3-23(7-6-18)12-4-5-16(11(2)8-12)21-22-17-14(19)9-13(24(25)26)10-15(17)20/h4-5,8-10H,3,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UGDJBKWHSWJSMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Chloroethyl)-4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.1 Ų | RDKit |
| LogP | 6.690520000000005 | RDKit |
| Molar Refractivity | 107.0784 | RDKit |
