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2-Chloro-4,6-Dinitrophenol
CAS: 946-31-6 | C6H3ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
946-31-6
Molecular Formula:
C6H3ClN2O5
Molecular Mass:
218.55 g/mol
Names and Synonyms:
2-Chloro-4,6-Dinitrophenol
Phenol, 2-chloro-4,6-dinitro-
2-Chloro-4,6-dinitrophenol
2,4-Dinitro-6-chlorophenol
6-Chloro-2,4-dinitrophenol
NSC 3
NSC 38993
NSC 6072
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
Key Properties
Melting Point
113-114 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.55 g/mol | CAS Common Chemistry |
| 218.552 g/mol | RDKit | |
| 217.973048876 g/mol | RDKit | |
| 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 |
| LogP | 1.8619999999999999 | RDKit |
| Molar Refractivity | 46.4256 | RDKit |
