Back to Search
Molecule
2,6-Dichloroquinone-4-Chloroimide
CAS: 101-38-2 · C6H2Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101-38-2
- Molecular Formula
- C6H2Cl3NO
- Molecular Mass
- 210.45 g/mol
Identifiers
CAS Registry Number
101-38-2
SMILES
O=C1C(Cl)=CC(=NCl)C=C1Cl
InChI Key
YHUMTHWQGWPJOQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl3NO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H
Names and Synonyms
- 2,6-Dichloroquinone-4-Chloroimide Synonym
- 2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(chloroimino)- Synonym
- p-Benzoquinone imine, N,2,6-trichloro- Synonym
- 2,6-Dichloro-4-(chloroimino)-2,5-cyclohexadien-1-one Synonym
- Gibbs' reagent Synonym
- 2,6-Dichloroquinone-4-chloroimide Synonym
- N,2,6-Trichlorobenzoquinone imine Synonym
- 2,6-Dichloroquinone chloroimide Synonym
- 2,6-Dichloroquinone-4-chloroimine Synonym
- 2,6-Dichloro-4-N-chloroquinonimine Synonym
- N,2,6-Trichloro-p-benzoquinoneimine Synonym
- 2,6-Dichlorobenzoquinone chloroimide Synonym
- N,2,6-Trichloro-p-benzoquinonimine Synonym
- 2,6-Dichloroquinonechloroimine Synonym
- Named reagents and solutions, Gibbs' Synonym
- 2,6-Dichloroquinone chlorimide Synonym
- 2,6-Dichloro-p-benzoquinone-4-chlorimide Synonym
- 2,6-Dichlorobenzoquinone-4-chloroimine Synonym
- 2,6-Dichlorobenzoquinone N-chloroimine Synonym
- NSC 6293 Synonym
- 2,6-Dichloro-4-(chloroimino)cyclohexa-2,5-dienone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.45 g/mol | CAS Common Chemistry |
| 210.447 g/mol | RDKit | |
| 210.438 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Dichloroquinone-4-chloroimide | CAS Common Chemistry |
| Canonical SMILES | O=C1C(Cl)=CC(=NCl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl3NO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=YHUMTHWQGWPJOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 2,6-Dichloroquinone-4-chloroimide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.4093 | RDKit |
| Molar Refractivity | 46.167 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.920196724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 210.45 g/mol. Edit any field — others recompute live.
