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Molecule
Diquat
CAS: 85-00-7 · C12H12Br2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-00-7
- Molecular Formula
- C12H12Br2N2
- Molecular Mass
- 344.05 g/mol
Identifiers
CAS Registry Number
85-00-7
SMILES
[Br-].[Br-].c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChI Key
ODPOAESBSUKMHD-UHFFFAOYSA-L
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
Names and Synonyms
- Diquat Common Name
- Dipyrido[1,2-a:2′,1′-c]pyrazinediium, 6,7-dihydro-, bromide (1:2) Synonym
- Dipyrido[1,2-a:2′,1′-c]pyrazinediium, 6,7-dihydro-, dibromide Synonym
- 6,7-Dihydrodipyrido[1,2-a:2′,1′-c]pyrazinediium dibromide Synonym
- 6,7-Dihydrodipyrido[1,2-a:2′,1′-c]pyrazidiinium dibromide Synonym
- 9,10-Dihydro-8a,10a-diazoniaphenanthrene dibromide Synonym
- Diquat dibromide Synonym
- 1,1′-Ethylene-2,2′-bipyridylium dibromide Synonym
- Reglon Synonym
- Reglone Synonym
- 1,1′-Ethylene-2,2′-bipyridinium dibromide Synonym
- Diquat Synonym
- Ortho-Diquat Synonym
- PP 100 Synonym
- Weedtrine D Synonym
- N,N′-Ethylene-2,2′-bipyridinium dibromide Synonym
- 6,7-Dihydrodipyrido[1,2-a:2′,1′-c]pyrazinium dibromide Synonym
- Reward Synonym
- Eliminator Synonym
- Eliminator (herbicide) Synonym
- Reglox Synonym
- Reglone Turbo Synonym
- PP 100 (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.05 g/mol | CAS Common Chemistry |
| 344.0500000000001 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 |
| 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 |
| -5.0498 | RDKit | |
| Molar Refractivity | 52.26800000000003 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 3 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 341.936722584 g/mol | RDKit |
| Density | 1.22-1.27 g/cm3 @ 20 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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
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MW = 344.05 g/mol. Edit any field — others recompute live.
