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Molecule
2-Chloro-4,6-Dinitrophenol
CAS: 946-31-6 · C6H3ClN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 946-31-6
- Molecular Formula
- C6H3ClN2O5
- Molecular Mass
- 218.55 g/mol
Identifiers
CAS Registry Number
946-31-6
SMILES
O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChI Key
PCBCIXWBAPIVDV-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
Names and Synonyms
- 2-Chloro-4,6-Dinitrophenol Systematic Name
- Phenol, 2-chloro-4,6-dinitro- Synonym
- 2-Chloro-4,6-dinitrophenol Synonym
- 2,4-Dinitro-6-chlorophenol Synonym
- 6-Chloro-2,4-dinitrophenol Synonym
- NSC 3 Synonym
- NSC 38993 Synonym
- NSC 6072 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.55 g/mol | CAS Common Chemistry |
| 218.552 g/mol | RDKit | |
| 218.549 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=PCBCIXWBAPIVDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | 2-Chloro-4,6-dinitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51000000000002 Ų | RDKit |
| 106.51 Ų | RDKit | |
| 96.83 Ų | chempirical lib | |
| LogP | 1.8619999999999999 | RDKit |
| 1.862 | RDKit | |
| Molar Refractivity | 46.4256 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.973048876 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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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 218.55 g/mol. Edit any field — others recompute live.
