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Molecule
2-Chloro-6-Nitrobenzoic Acid
CAS: 5344-49-0 · C7H4ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5344-49-0
- Molecular Formula
- C7H4ClNO4
- Molecular Mass
- 201.56 g/mol
Identifiers
CAS Registry Number
5344-49-0
SMILES
O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChI Key
JYHOMEFOTKWQPN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
Names and Synonyms
- 2-Chloro-6-Nitrobenzoic Acid Synonym
- Benzoic acid, 2-chloro-6-nitro- Synonym
- 2-Chloro-6-nitrobenzoic acid Synonym
- 1-Chloro-2-carboxy-3-nitrobenzene Synonym
- NSC 1123 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.56 g/mol | CAS Common Chemistry |
| 201.565 g/mol | RDKit | |
| 201.562 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(Cl)=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JYHOMEFOTKWQPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-185 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.9464000000000004 | RDKit |
| 1.9464 | RDKit | |
| Molar Refractivity | 45.0657 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.982885288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 201.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO4.
