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Molecule
2,4-Dimethoxy-1-Nitrobenzene
CAS: 4920-84-7 · C8H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4920-84-7
- Molecular Formula
- C8H9NO4
- Molecular Mass
- 183.16 g/mol
Identifiers
CAS Registry Number
4920-84-7
SMILES
COc1ccc([N+](=O)[O-])c(OC)c1
InChI Key
XXWIYOBCHKCWNT-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3
Names and Synonyms
- 2,4-Dimethoxy-1-Nitrobenzene Systematic Name
- Benzene, 2,4-dimethoxy-1-nitro- Synonym
- 2,4-Dimethoxy-1-nitrobenzene Synonym
- 1,3-Dimethoxy-4-nitrobenzene Synonym
- 2,4-Dimethoxynitrobenzene Synonym
- NSC 62004 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.16 g/mol | CAS Common Chemistry |
| 183.16299999999998 g/mol | RDKit | |
| 183.163 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXWIYOBCHKCWNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | 2,4-Dimethoxy-1-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.6119999999999997 | RDKit |
| 1.612 | RDKit | |
| Molar Refractivity | 46.20040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 183.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 183.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO4.
