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Methyl 3,5-Dinitrobenzoate
CAS: 2702-58-1 | C8H6N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2702-58-1
Molecular Formula:
C8H6N2O6
Molecular Mass:
226.14 g/mol
Names and Synonyms:
Methyl 3,5-Dinitrobenzoate
Benzoic acid, 3,5-dinitro-, methyl ester
Methyl 3,5-dinitrobenzoate
3,5-Dinitrobenzoic acid methyl ester
NSC 7317
Identifiers:
SMILES:
COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
Key Properties
Melting Point
107-109 °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 | 226.14 g/mol | CAS Common Chemistry |
| 226.144 g/mol | RDKit | |
| 226.022585912 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POGCCFLNFPIIGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-109 °C | CAS Common Chemistry |
| Name | Methyl 3,5-dinitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.58000000000001 Ų | RDKit |
| LogP | 1.2895999999999999 | RDKit |
| Molar Refractivity | 51.09030000000001 | RDKit |
