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Molecule
2-Benzofurancarboxylic Acid, 5-Nitro-, Ethyl Ester
CAS: 69604-00-8 · C11H9NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69604-00-8
- Molecular Formula
- C11H9NO5
- Molecular Mass
- 235.19 g/mol
Identifiers
CAS Registry Number
69604-00-8
SMILES
CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChI Key
ATHBGWVHAWGMAL-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
Names and Synonyms
- 2-Benzofurancarboxylic Acid, 5-Nitro-, Ethyl Ester Systematic Name
- 2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester Synonym
- Ethyl 5-nitrobenzofuran-2-carboxylate Synonym
- 5-Nitro-2-benzofurancarboxylic acid ethyl ester Synonym
- Ethyl 5-nitrobenzo[d]furan-2-carboxylate Synonym
- Ethyl 5-nitrobenzo[b]furan-2-carboxylate Synonym
- Ethyl 5-nitro-1-benzofuran-2-carboxylate Synonym
- Ethyl 5-nitrobenzofuran-2-formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.19 g/mol | CAS Common Chemistry |
| 235.19499999999996 g/mol | RDKit | |
| 235.195 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1OC=2C=CC(=CC2C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATHBGWVHAWGMAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | 2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.58 Ų | RDKit |
| LogP | 2.5177000000000005 | RDKit |
| 2.5177 | RDKit | |
| Molar Refractivity | 58.824900000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 235.048072388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 235.19 g/mol. Edit any field — others recompute live.
