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Molecule
2,4-Dinitroanisole
CAS: 119-27-7 · C7H6N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-27-7
- Molecular Formula
- C7H6N2O5
- Molecular Mass
- 198.13 g/mol
Identifiers
CAS Registry Number
119-27-7
SMILES
COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
CVYZVNVPQRKDLW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
Names and Synonyms
- 2,4-Dinitroanisole Systematic Name
- Benzene, 1-methoxy-2,4-dinitro- Synonym
- Anisole, 2,4-dinitro- Synonym
- 1-Methoxy-2,4-dinitrobenzene Synonym
- Dinitroanisole Synonym
- 2,4-Dinitroanisole Synonym
- 2,4-Dinitrophenyl methyl ether Synonym
- 2,4-Dinitroanisol Synonym
- NSC 8733 Synonym
- 2,4-Dinitro-1-methoxybenzene Synonym
- 2,4-Dinitrophenol-methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.13 g/mol | CAS Common Chemistry |
| 198.134 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Dinitroanisole | CAS Common Chemistry |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVYZVNVPQRKDLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94.5 °C | CAS Common Chemistry |
| Name | 2,4-Dinitroanisole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.51 Ų | RDKit |
| LogP | 1.5115999999999996 | RDKit |
| 1.5116 | RDKit | |
| Molar Refractivity | 46.30280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 198.027671292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 198.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O5.
