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Ethyl 4-Nitrobenzoate
CAS: 99-77-4 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-77-4
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
Ethyl 4-Nitrobenzoate
Benzoic acid, 4-nitro-, ethyl ester
Benzoic acid, p-nitro-, ethyl ester
Ethyl p-nitrobenzoate
Ethyl 4-nitrobenzoate
4-Nitrobenzoic acid ethyl ester
4-(Ethoxycarbonyl)nitrobenzene
4-Ethoxycarbonyl-1-nitrobenzene
NSC 6763
Identifiers:
SMILES:
CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
Key Properties
Boiling Point
186.3 °C
CAS Common Chemistry
Melting Point
57 °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 | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| Boiling Point | 186.3 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHWSCBWNPZDYRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | Ethyl 4-nitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 1.7715 | RDKit |
| Molar Refractivity | 49.05290000000002 | RDKit |
