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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
Names and Synonyms:
2,4-Dinitroanisole
Benzene, 1-methoxy-2,4-dinitro-
Anisole, 2,4-dinitro-
1-Methoxy-2,4-dinitrobenzene
Dinitroanisole
2,4-Dinitroanisole
2,4-Dinitrophenyl methyl ether
2,4-Dinitroanisol
NSC 8733
2,4-Dinitro-1-methoxybenzene
2,4-Dinitrophenol-methyl ether
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
Key Properties
Boiling Point
206 °C
CAS Common Chemistry
Melting Point
94.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 |
|---|
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 | 198.13 g/mol | CAS Common Chemistry |
| 198.134 g/mol | RDKit | |
| 198.027671292 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 |
| Molar Refractivity | 46.30280000000001 | RDKit |
