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2,5-Dichloro-3-Nitrobenzoic Acid
CAS: 88-86-8 | C7H3Cl2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-86-8
Molecular Formula:
C7H3Cl2NO4
Molecular Mass:
236.01 g/mol
Names and Synonyms:
2,5-Dichloro-3-Nitrobenzoic Acid
Benzoic acid, 2,5-dichloro-3-nitro-
2,5-Dichloro-3-nitrobenzoic acid
Dinoben
3-Nitro-2,5-dichlorobenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
Key Properties
Melting Point
220 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 236.01 g/mol | CAS Common Chemistry |
| 234.943912936 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=CC(=C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AUAXYMOBWXOEQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 2,5-Dichloro-3-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.599800000000001 | RDKit |
| Molar Refractivity | 50.075700000000005 | RDKit |
