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Molecule
Benzoic Acid, 4-Hydroxy-3-Nitro-, Ethyl Ester
CAS: 19013-10-6 · C9H9NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19013-10-6
- Molecular Formula
- C9H9NO5
- Molecular Mass
- 211.17 g/mol
Identifiers
CAS Registry Number
19013-10-6
SMILES
CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChI Key
FBHJNBWUGONVNS-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 4-Hydroxy-3-Nitro-, Ethyl Ester Systematic Name
- Benzoic acid, 4-hydroxy-3-nitro-, ethyl ester Synonym
- 4-Hydroxy-3-nitrobenzoic acid ethyl ester Synonym
- Ethyl 4-hydroxy-3-nitrobenzoate Synonym
- Ethyl 3-nitro-4-hydroxybenzoate Synonym
- 4-(Ethoxycarbonyl)-2-nitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.17 g/mol | CAS Common Chemistry |
| 211.17299999999997 g/mol | RDKit | |
| 211.173 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBHJNBWUGONVNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72-74 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-hydroxy-3-nitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.67 Ų | RDKit |
| 84.83 Ų | chempirical lib | |
| LogP | 1.4770999999999999 | RDKit |
| 1.4771 | RDKit | |
| Molar Refractivity | 50.71770000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 211.048072388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 211.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO5.
