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Molecule
Benzoic Acid, 3,5-Dinitro-, Ethyl Ester
CAS: 618-71-3 · C9H8N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 618-71-3
- Molecular Formula
- C9H8N2O6
- Molecular Mass
- 240.17 g/mol
Identifiers
CAS Registry Number
618-71-3
SMILES
CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
IBQREHJPMPCXQA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 3,5-Dinitro-, Ethyl Ester Synonym
- Benzoic acid, 3,5-dinitro-, ethyl ester Synonym
- Ethyl 3,5-dinitrobenzoate Synonym
- 3,5-Dinitrobenzoic acid ethyl ester Synonym
- NSC 32741 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.17 g/mol | CAS Common Chemistry |
| 240.171 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.511 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBQREHJPMPCXQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3,5-dinitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.58000000000001 Ų | RDKit |
| 112.58 Ų | RDKit | |
| 102.9 Ų | chempirical lib | |
| LogP | 1.6796999999999997 | RDKit |
| 1.6797 | RDKit | |
| Molar Refractivity | 55.70730000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 240.038235976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 240.17 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
