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Molecule
1-Chloro-2,5-Dimethoxy-4-Nitrobenzene
CAS: 6940-53-0 · C8H8ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6940-53-0
- Molecular Formula
- C8H8ClNO4
- Molecular Mass
- 217.61 g/mol
Identifiers
CAS Registry Number
6940-53-0
SMILES
COc1cc([N+](=O)[O-])c(OC)cc1Cl
InChI Key
ORLPGMKKCAEWOW-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3
Names and Synonyms
- 1-Chloro-2,5-Dimethoxy-4-Nitrobenzene Systematic Name
- Benzene, 1-chloro-2,5-dimethoxy-4-nitro- Synonym
- 1-Chloro-2,5-dimethoxy-4-nitrobenzene Synonym
- 4-Chloro-2,5-dimethoxynitrobenzene Synonym
- NSC 60143 Synonym
- 1-Chloro-2,5-bis(methyloxy)-4-nitrobenzene Synonym
- 2,5-Dimethoxy-4-chloronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.61 g/mol | CAS Common Chemistry |
| 217.608 g/mol | RDKit | |
| 217.605 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(OC)=C(Cl)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORLPGMKKCAEWOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Chloro-2,5-dimethoxy-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.60000000000001 Ų | RDKit |
| 61.6 Ų | RDKit | |
| 56.76 Ų | chempirical lib | |
| LogP | 2.2654000000000005 | RDKit |
| 2.2654 | RDKit | |
| Molar Refractivity | 51.21040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 217.014185416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 217.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClNO4.
