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Molecule
1,3-Dichloro-2-Methoxy-5-Nitrobenzene
CAS: 17742-69-7 · C7H5Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17742-69-7
- Molecular Formula
- C7H5Cl2NO3
- Molecular Mass
- 222.03 g/mol
Identifiers
CAS Registry Number
17742-69-7
SMILES
COc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChI Key
GJYVJKPFYCKNEC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
Names and Synonyms
- 1,3-Dichloro-2-Methoxy-5-Nitrobenzene Synonym
- Benzene, 1,3-dichloro-2-methoxy-5-nitro- Synonym
- Anisole, 2,6-dichloro-4-nitro- Synonym
- 1,3-Dichloro-2-methoxy-5-nitrobenzene Synonym
- 3,5-Dichloro-4-methoxynitrobenzene Synonym
- 2,6-Dichloro-4-nitroanisole Synonym
- NSC 212118 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.03 g/mol | CAS Common Chemistry |
| 222.027 g/mol | RDKit | |
| 222.021 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(OC)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJYVJKPFYCKNEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-methoxy-5-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.9102000000000006 | RDKit |
| 2.9102 | RDKit | |
| Molar Refractivity | 49.66840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 220.96464838 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 |
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200 ppm
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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.
External Resources
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MW = 222.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2NO3.
