Back to Search
Diquat
CAS: 85-00-7 | C12H12Br2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-00-7
Molecular Formula:
C12H12Br2N2
Molecular Mass:
344.05 g/mol
Names and Synonyms:
Diquat
Dipyrido[1,2-a:2′,1′-c]pyrazinediium, 6,7-dihydro-, bromide (1:2)
Dipyrido[1,2-a:2′,1′-c]pyrazinediium, 6,7-dihydro-, dibromide
6,7-Dihydrodipyrido[1,2-a:2′,1′-c]pyrazinediium dibromide
6,7-Dihydrodipyrido[1,2-a:2′,1′-c]pyrazidiinium dibromide
9,10-Dihydro-8a,10a-diazoniaphenanthrene dibromide
Diquat dibromide
1,1′-Ethylene-2,2′-bipyridylium dibromide
Reglon
Reglone
1,1′-Ethylene-2,2′-bipyridinium dibromide
Diquat
Ortho-Diquat
PP 100
Weedtrine D
N,N′-Ethylene-2,2′-bipyridinium dibromide
6,7-Dihydrodipyrido[1,2-a:2′,1′-c]pyrazinium dibromide
Reward
Eliminator
Eliminator (herbicide)
Reglox
Reglone Turbo
PP 100 (herbicide)
Identifiers:
SMILES:
[Br-].[Br-].c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChI:
InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2
Key Properties
Melting Point
337 °C
CAS Common Chemistry
Density
1.22-1.27 g/cm3 @ Temp: 20 °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 | 344.05 g/mol | CAS Common Chemistry |
| 344.0500000000001 g/mol | RDKit | |
| 341.936722584 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diquat | CAS Common Chemistry |
| Canonical SMILES | [Br-].C=1C=C[N+]2=C(C1)C=3C=CC=C[N+]3CC2 | CAS Common Chemistry |
| Density | 1.22-1.27 g/cm3 @ Temp: 20 °C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=ODPOAESBSUKMHD-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 337 °C | CAS Common Chemistry |
| Name | Diquat dibromide | CAS Common Chemistry |
| Diquat | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 7.76 Ų | RDKit |
| LogP | -5.049799999999995 | RDKit |
| Molar Refractivity | 52.26800000000003 | RDKit |
