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Molecule
Benzoic Acid, 4,5-Bis(2-Methoxyethoxy)-2-Nitro-, Ethyl Ester
CAS: 179688-26-7 · C15H21NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 179688-26-7
- Molecular Formula
- C15H21NO8
- Molecular Mass
- 343.33 g/mol
Identifiers
CAS Registry Number
179688-26-7
SMILES
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N+](=O)[O-]
InChI Key
VOHOFZNVWZWVMA-UHFFFAOYSA-N
InChI
InChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3
Names and Synonyms
- Benzoic Acid, 4,5-Bis(2-Methoxyethoxy)-2-Nitro-, Ethyl Ester Synonym
- Benzoic acid, 4,5-bis(2-methoxyethoxy)-2-nitro-, ethyl ester Synonym
- Ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.33 g/mol | CAS Common Chemistry |
| 343.33200000000005 g/mol | RDKit | |
| 343.332 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(OCCOC)=C(OCCOC)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VOHOFZNVWZWVMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4,5-bis(2-methoxyethoxy)-2-nitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.36000000000001 Ų | RDKit |
| 106.36 Ų | RDKit | |
| 101.52 Ų | chempirical lib | |
| LogP | 1.8218999999999999 | RDKit |
| 1.8219 | RDKit | |
| Molar Refractivity | 83.79490000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 343.126716632 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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140
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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.
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MW = 343.33 g/mol. Edit any field — others recompute live.
