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Molecule
1,3-Dichloro-2-Methyl-4-Nitrobenzene
CAS: 29682-46-0 · C7H5Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29682-46-0
- Molecular Formula
- C7H5Cl2NO2
- Molecular Mass
- 206.03 g/mol
Identifiers
CAS Registry Number
29682-46-0
SMILES
Cc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChI Key
WBNZUUIFTPNYRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
Names and Synonyms
- 1,3-Dichloro-2-Methyl-4-Nitrobenzene Synonym
- Benzene, 1,3-dichloro-2-methyl-4-nitro- Synonym
- Toluene, 2,6-dichloro-3-nitro- Synonym
- 1,3-Dichloro-2-methyl-4-nitrobenzene Synonym
- 2,6-Dichloro-3-nitrotoluene Synonym
- NSC 102503 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.03 g/mol | CAS Common Chemistry |
| 206.028 g/mol | RDKit | |
| 206.022 g/mol | chempirical lib | |
| 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 |
| 3.21 | RDKit | |
| Molar Refractivity | 47.853400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 204.96973376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 206.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2NO2.
