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Molecule
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
Identifiers
CAS Registry Number
63741-10-6
SMILES
CCN(CCCl)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(C)c1
InChI Key
UGDJBKWHSWJSMB-UHFFFAOYSA-N
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
Names and Synonyms
- N-(2-Chloroethyl)-4-[2-(2,6-Dichloro-4-Nitrophenyl)Diazenyl]-N-Ethyl-3-Methylbenzenamine Systematic Name
- Benzenamine, N-(2-chloroethyl)-4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methyl- Synonym
- Benzenamine, N-(2-chloroethyl)-4-[(2,6-dichloro-4-nitrophenyl)azo]-N-ethyl-3-methyl- Synonym
- N-(2-Chloroethyl)-4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylbenzenamine Synonym
- N-(2-Chloroethyl)-4-[(2,6-dichloro-4-nitrophenyl)azo]-N-ethyl-m-toluidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.71 g/mol | CAS Common Chemistry |
| 415.7080000000002 g/mol | RDKit | |
| 415.708 g/mol | RDKit | |
| 415.699 g/mol | chempirical lib | |
| 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 |
| 66.03 Ų | chempirical lib | |
| LogP | 6.690520000000005 | RDKit |
| 6.6905 | RDKit | |
| Molar Refractivity | 107.0784 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 414.04170882399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 415.71 g/mol. Edit any field — others recompute live.
