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Molecule
2-Chloro-3,5-Dinitrobenzoic Acid
CAS: 2497-91-8 · C7H3ClN2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2497-91-8
- Molecular Formula
- C7H3ClN2O6
- Molecular Mass
- 246.56 g/mol
Identifiers
CAS Registry Number
2497-91-8
SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChI Key
ADTKEYLCJYYHHH-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
Names and Synonyms
- 2-Chloro-3,5-Dinitrobenzoic Acid Systematic Name
- Benzoic acid, 2-chloro-3,5-dinitro- Synonym
- 2-Chloro-3,5-dinitrobenzoic acid Synonym
- 3,5-Dinitro-2-chlorobenzoic acid Synonym
- NSC 4538 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.56 g/mol | CAS Common Chemistry |
| 246.56199999999998 g/mol | RDKit | |
| 246.562 g/mol | RDKit | |
| 246.559 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1Cl)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ADTKEYLCJYYHHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | 2-Chloro-3,5-dinitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 |
| 123.58 Ų | RDKit | |
| 113.9 Ų | chempirical lib | |
| LogP | 1.8546 | RDKit |
| Molar Refractivity | 51.7201 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.967963496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 246.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClN2O6.
