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Molecule
3,5-Dinitrobenzyl Chloride
CAS: 74367-78-5 · C7H5ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74367-78-5
- Molecular Formula
- C7H5ClN2O4
- Molecular Mass
- 216.58 g/mol
Identifiers
CAS Registry Number
74367-78-5
SMILES
O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1
InChI Key
SMJODKZAFKWUJG-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
Names and Synonyms
- 3,5-Dinitrobenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-3,5-dinitro- Synonym
- Toluene, α-chloro-3,5-dinitro- Synonym
- 1-(Chloromethyl)-3,5-dinitrobenzene Synonym
- 3,5-Dinitrobenzyl chloride Synonym
- 1-Chloromethyl-3,5-dinitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.58 g/mol | CAS Common Chemistry |
| 216.577 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1)CCl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SMJODKZAFKWUJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrobenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.2418000000000005 | RDKit |
| 2.2418 | RDKit | |
| Molar Refractivity | 49.30780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 215.99378432 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 = 216.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2O4.
