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Molecule
Methyl 3,5-Dinitrobenzoate
CAS: 2702-58-1 · C8H6N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2702-58-1
- Molecular Formula
- C8H6N2O6
- Molecular Mass
- 226.14 g/mol
Identifiers
CAS Registry Number
2702-58-1
SMILES
COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
POGCCFLNFPIIGW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
Names and Synonyms
- Methyl 3,5-Dinitrobenzoate Systematic Name
- Benzoic acid, 3,5-dinitro-, methyl ester Synonym
- Methyl 3,5-dinitrobenzoate Synonym
- 3,5-Dinitrobenzoic acid methyl ester Synonym
- NSC 7317 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.14 g/mol | CAS Common Chemistry |
| 226.144 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 |
| 112.58 Ų | RDKit | |
| 102.9 Ų | chempirical lib | |
| LogP | 1.2895999999999999 | RDKit |
| 1.2896 | RDKit | |
| Molar Refractivity | 51.09030000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 226.022585912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 226.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O6.
