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2,4-Dichloro-3,5-Dinitrobenzoic Acid
CAS: 52729-03-0 | C7H2Cl2N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52729-03-0
Molecular Formula:
C7H2Cl2N2O6
Molecular Mass:
281.01 g/mol
Names and Synonyms:
2,4-Dichloro-3,5-Dinitrobenzoic Acid
Benzoic acid, 2,4-dichloro-3,5-dinitro-
2,4-Dichloro-3,5-dinitrobenzoic acid
NSC 76602
Identifiers:
SMILES:
O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C7H2Cl2N2O6/c8-4-2(7(12)13)1-3(10(14)15)5(9)6(4)11(16)17/h1H,(H,12,13)
Key Properties
Melting Point
210-211 °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 | 281.01 g/mol | CAS Common Chemistry |
| 281.00699999999995 g/mol | RDKit | |
| 279.928991144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(Cl)=C(C1Cl)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2N2O6/c8-4-2(7(12)13)1-3(10(14)15)5(9)6(4)11(16)17/h1H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OCJYCLPVZHBZRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-3,5-dinitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.58000000000001 Ų | RDKit |
| LogP | 2.508000000000001 | RDKit |
| Molar Refractivity | 56.73009999999999 | RDKit |
