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Molecule
4-Chloro-3-Nitrobenzoic Acid
CAS: 96-99-1 · C7H4ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-99-1
- Molecular Formula
- C7H4ClNO4
- Molecular Mass
- 201.56 g/mol
Identifiers
CAS Registry Number
96-99-1
SMILES
O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
DFXQXFGFOLXAPO-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
Names and Synonyms
- 4-Chloro-3-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 4-chloro-3-nitro- Synonym
- 4-Chloro-3-nitrobenzoic acid Synonym
- 3-Nitro-4-chlorobenzoic acid Synonym
- 6-Chloro-3-carboxynitrobenzene Synonym
- NSC 8440 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.56 g/mol | CAS Common Chemistry |
| 201.56499999999997 g/mol | RDKit | |
| 201.565 g/mol | RDKit | |
| 201.562 g/mol | chempirical lib | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.687 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DFXQXFGFOLXAPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182.8 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-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 | 1.9464000000000001 | RDKit |
| 1.9464 | RDKit | |
| Molar Refractivity | 45.06570000000001 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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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Quick conversion
MW = 201.56 g/mol; density = 1.690 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO4.
