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Molecule
2-Chloro-1,3-Dinitrobenzene
CAS: 606-21-3 · C6H3ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 606-21-3
- Molecular Formula
- C6H3ClN2O4
- Molecular Mass
- 202.55 g/mol
Identifiers
CAS Registry Number
606-21-3
SMILES
O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl
InChI Key
BPPMIQPXQVIZNJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H
Names and Synonyms
- 2-Chloro-1,3-Dinitrobenzene Synonym
- Benzene, 2-chloro-1,3-dinitro- Synonym
- 2-Chloro-1,3-dinitrobenzene Synonym
- 1-Chloro-2,6-dinitrobenzene Synonym
- 2,6-Dinitrochlorobenzene Synonym
- 1,3-Dinitro-2-chlorobenzene Synonym
- 2,6-Dinitro-1-chlorobenzene Synonym
- NSC 105590 Synonym
- NSC 21276 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 315 °C | CAS Common Chemistry |
| Molecular Mass | 202.55 g/mol | CAS Common Chemistry |
| 202.55299999999997 g/mol | RDKit | |
| 202.553 g/mol | RDKit | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.6867 g/cm3 @ 16.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BPPMIQPXQVIZNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C | CAS Common Chemistry |
| Name | 2-Chloro-1,3-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.1563999999999997 | RDKit |
| 2.1564 | RDKit | |
| Molar Refractivity | 44.76080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.978134256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 202.55 g/mol; density = 1.690 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClN2O4.
