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Molecule
2-Chloro-5-Nitrobenzoyl Chloride
CAS: 25784-91-2 · C7H3Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25784-91-2
- Molecular Formula
- C7H3Cl2NO3
- Molecular Mass
- 220.01 g/mol
Identifiers
CAS Registry Number
25784-91-2
SMILES
O=C(Cl)c1cc([N+](=O)[O-])ccc1Cl
InChI Key
OGLKKYALUKXVPQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H
Names and Synonyms
- 2-Chloro-5-Nitrobenzoyl Chloride Systematic Name
- Benzoyl chloride, 2-chloro-5-nitro- Synonym
- 2-Chloro-5-nitrobenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.01 g/mol | CAS Common Chemistry |
| 220.011 g/mol | RDKit | |
| 220.005 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC(=CC=C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OGLKKYALUKXVPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-Chloro-5-nitrobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.6272 | RDKit |
| Molar Refractivity | 48.28990000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.948998316 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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120
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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 = 220.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2NO3.
