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Molecule
Benzoic Acid, 4-Chloro-3-Nitro-, Ethyl Ester
CAS: 16588-16-2 · C9H8ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16588-16-2
- Molecular Formula
- C9H8ClNO4
- Molecular Mass
- 229.62 g/mol
Identifiers
CAS Registry Number
16588-16-2
SMILES
CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
BLNLZRQIUGDTAO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 4-Chloro-3-Nitro-, Ethyl Ester Systematic Name
- Benzoic acid, 4-chloro-3-nitro-, ethyl ester Synonym
- Ethyl 4-chloro-3-nitrobenzoate Synonym
- 4-Chloro-3-nitrobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.62 g/mol | CAS Common Chemistry |
| 229.61899999999997 g/mol | RDKit | |
| 229.619 g/mol | RDKit | |
| 229.616 g/mol | chempirical lib | |
| 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 |
| 64.6 Ų | chempirical lib | |
| LogP | 2.424900000000001 | RDKit |
| 2.4249 | RDKit | |
| Molar Refractivity | 54.06290000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 229.014185416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 229.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8ClNO4.
