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Benzoic Acid, 4-Hydroxy-3-Nitro-, Ethyl Ester
CAS: 19013-10-6 | C9H9NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19013-10-6
Molecular Formula:
C9H9NO5
Molecular Mass:
211.17 g/mol
Names and Synonyms:
Benzoic Acid, 4-Hydroxy-3-Nitro-, Ethyl Ester
Benzoic acid, 4-hydroxy-3-nitro-, ethyl ester
4-Hydroxy-3-nitrobenzoic acid ethyl ester
Ethyl 4-hydroxy-3-nitrobenzoate
Ethyl 3-nitro-4-hydroxybenzoate
4-(Ethoxycarbonyl)-2-nitrophenol
Identifiers:
SMILES:
CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1
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
Key Properties
Melting Point
72-74 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.17 g/mol | CAS Common Chemistry |
| 211.17299999999997 g/mol | RDKit | |
| 211.048072388 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 |
| LogP | 1.4770999999999999 | RDKit |
| Molar Refractivity | 50.71770000000002 | RDKit |
