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Molecule
2,5-Dichloro-3-Nitrobenzoic Acid
CAS: 88-86-8 · C7H3Cl2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-86-8
- Molecular Formula
- C7H3Cl2NO4
- Molecular Mass
- 236.01 g/mol
Identifiers
CAS Registry Number
88-86-8
SMILES
O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChI Key
AUAXYMOBWXOEQD-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
Names and Synonyms
- 2,5-Dichloro-3-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 2,5-dichloro-3-nitro- Synonym
- 2,5-Dichloro-3-nitrobenzoic acid Synonym
- Dinoben Synonym
- 3-Nitro-2,5-dichlorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.01 g/mol | CAS Common Chemistry |
| 236.004 g/mol | chempirical lib | |
| 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 |
| 75.6 Ų | chempirical lib | |
| LogP | 2.599800000000001 | RDKit |
| 2.5998 | RDKit | |
| Molar Refractivity | 50.075700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.943912936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 236.01 g/mol. Edit any field — others recompute live.
