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2,6-Dibromoquinonechlorimide
CAS: 537-45-1 | C6H2Br2ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
537-45-1
Molecular Formula:
C6H2Br2ClNO
Molecular Mass:
299.35 g/mol
Names and Synonyms:
2,6-Dibromoquinonechlorimide
2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(chloroimino)-
p-Benzoquinone imine, 2,6-dibromo-N-chloro-
2,6-Dibromo-4-(chloroimino)-2,5-cyclohexadien-1-one
BQC reagent
4-(Chloroimino)-2,6-dibromo-2,5-cyclohexadien-1-one
2,6-Dibromo-1,4-benzoquinone-4-chlorimide
2,6-Dibromo-N-chloro-p-benzoquinoneimine
2,6-Dibromoquinone chloroimine
N-Chloro-2,6-dibromoquinoneimine
2,6-Dibromoquinone chlorimide
2,6-Dibromoquinone-4-chlorimide
2,6-Dibromoquinone chloroimide
2,6-Dibromoquinone-4-chloroimide
2,6-Dibromoquinone-4-chloroimine
NSC 528
2,6-Dibromo-4-(chloroimino)cyclohexa-2,5-dienone
Identifiers:
SMILES:
O=C1C(Br)=CC(=NCl)C=C1Br
InChI:
InChI=1S/C6H2Br2ClNO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H
Key Properties
Melting Point
83 °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 | 299.35 g/mol | CAS Common Chemistry |
| 299.34900000000005 g/mol | RDKit | |
| 296.819165564 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Dibromoquinonechlorimide | CAS Common Chemistry |
| Canonical SMILES | O=C1C(Br)=CC(=NCl)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br2ClNO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=JYWKEVKEKOTYEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | 2,6-Dibromoquinone-4-chloroimide | CAS Common Chemistry |
| 2,6-Dibromoquinonechlorimide | 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 | 2.7215000000000007 | RDKit |
| Molar Refractivity | 52.315 | RDKit |
