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1,3-Dichloro-2-Methyl-4-Nitrobenzene
CAS: 29682-46-0 | C7H5Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29682-46-0
Molecular Formula:
C7H5Cl2NO2
Molecular Mass:
206.03 g/mol
Names and Synonyms:
1,3-Dichloro-2-Methyl-4-Nitrobenzene
Benzene, 1,3-dichloro-2-methyl-4-nitro-
Toluene, 2,6-dichloro-3-nitro-
1,3-Dichloro-2-methyl-4-nitrobenzene
2,6-Dichloro-3-nitrotoluene
NSC 102503
Identifiers:
SMILES:
Cc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 206.03 g/mol | CAS Common Chemistry |
| 206.028 g/mol | RDKit | |
| 204.96973376 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBNZUUIFTPNYRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-methyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.210020000000001 | RDKit |
| Molar Refractivity | 47.853400000000015 | RDKit |
