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1-Chloro-2,5-Dimethoxy-4-Nitrobenzene
CAS: 6940-53-0 | C8H8ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6940-53-0
Molecular Formula:
C8H8ClNO4
Molecular Mass:
217.61 g/mol
Names and Synonyms:
1-Chloro-2,5-Dimethoxy-4-Nitrobenzene
Benzene, 1-chloro-2,5-dimethoxy-4-nitro-
1-Chloro-2,5-dimethoxy-4-nitrobenzene
4-Chloro-2,5-dimethoxynitrobenzene
NSC 60143
1-Chloro-2,5-bis(methyloxy)-4-nitrobenzene
2,5-Dimethoxy-4-chloronitrobenzene
Identifiers:
SMILES:
COc1cc([N+](=O)[O-])c(OC)cc1Cl
InChI:
InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3
Key Properties
Melting Point
144-145 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
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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 |
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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 | 217.61 g/mol | CAS Common Chemistry |
| 217.608 g/mol | RDKit | |
| 217.014185416 g/mol | RDKit | |
| 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 |
| LogP | 2.2654000000000005 | RDKit |
| Molar Refractivity | 51.21040000000002 | RDKit |
