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Molecule
Ethyl Bis(2,4-Dinitrophenyl)Acetate
CAS: 5833-18-1 · C16H12N4O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5833-18-1
- Molecular Formula
- C16H12N4O10
- Molecular Mass
- 420.29 g/mol
Identifiers
CAS Registry Number
5833-18-1
SMILES
CCOC(=O)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
CMVIALRRHVVWIW-UHFFFAOYSA-N
InChI
InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3
Names and Synonyms
- Ethyl Bis(2,4-Dinitrophenyl)Acetate Systematic Name
- Benzeneacetic acid, α-(2,4-dinitrophenyl)-2,4-dinitro-, ethyl ester Synonym
- Acetic acid, bis(2,4-dinitrophenyl)-, ethyl ester Synonym
- Ethyl bis(2,4-dinitrophenyl)acetate Synonym
- NSC 8659 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.29 g/mol | CAS Common Chemistry |
| 420.29000000000013 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C1=CC=C(C=C1N(=O)=O)N(=O)=O)C2=CC=C(C=C2N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMVIALRRHVVWIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl bis(2,4-dinitrophenyl)acetate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 198.86 Ų | RDKit |
| 179.5 Ų | chempirical lib | |
| LogP | 3.014400000000001 | RDKit |
| 3.0144 | RDKit | |
| Molar Refractivity | 97.97760000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 420.05534258399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 420.29 g/mol. Edit any field — others recompute live.
