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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
Names and Synonyms:
4-Chloro-3-Nitrobenzoic Acid
Benzoic acid, 4-chloro-3-nitro-
4-Chloro-3-nitrobenzoic acid
3-Nitro-4-chlorobenzoic acid
6-Chloro-3-carboxynitrobenzene
NSC 8440
Identifiers:
SMILES:
O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
Key Properties
Melting Point
182.8 °C
CAS Common Chemistry
Density
1.69 g/cm³
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 | 201.56 g/mol | CAS Common Chemistry |
| 201.56499999999997 g/mol | RDKit | |
| 200.982885288 g/mol | RDKit | |
| 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 |
| LogP | 1.9464000000000001 | RDKit |
| Molar Refractivity | 45.06570000000001 | RDKit |
