Back to Search
Benzoic Acid, 4-Chloro-3-Nitro-, Ethyl Ester
CAS: 16588-16-2 | C9H8ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16588-16-2
Molecular Formula:
C9H8ClNO4
Molecular Mass:
229.62 g/mol
Names and Synonyms:
Benzoic Acid, 4-Chloro-3-Nitro-, Ethyl Ester
Benzoic acid, 4-chloro-3-nitro-, ethyl ester
Ethyl 4-chloro-3-nitrobenzoate
4-Chloro-3-nitrobenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
Key Properties
Melting Point
60-61 °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 | 229.62 g/mol | CAS Common Chemistry |
| 229.61899999999997 g/mol | RDKit | |
| 229.014185416 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLNLZRQIUGDTAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-chloro-3-nitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.424900000000001 | RDKit |
| Molar Refractivity | 54.06290000000001 | RDKit |
