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Molecule
Paraquat
CAS: 1910-42-5 · C12H14Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1910-42-5
- Molecular Formula
- C12H14Cl2N2
- Molecular Mass
- 257.16 g/mol
Identifiers
CAS Registry Number
1910-42-5
SMILES
C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-]
InChI Key
FIKAKWIAUPDISJ-UHFFFAOYSA-L
InChI
InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2
Names and Synonyms
- Paraquat Common Name
- 4,4′-Bipyridinium, 1,1′-dimethyl-, chloride (1:2) Synonym
- 4,4′-Bipyridinium, 1,1′-dimethyl-, dichloride Synonym
- 1,1′-Dimethyl-4,4′-bipyridinium dichloride Synonym
- N,N′-Dimethyl-4,4′-bipyridinium dichloride Synonym
- N,N′-Dimethyl-4,4′-dipyridylium dichloride Synonym
- 1,1′-Dimethyl-4,4′-dipyridylium dichloride Synonym
- Paraquat dichloride Synonym
- Methyl viologen Synonym
- Gramoxone W Synonym
- Gramoxone dichloride Synonym
- 1,1′-Dimethyl-4,4′-dipyridinium dichloride Synonym
- Methyl viologen dichloride Synonym
- Gramixel Synonym
- Gramoxone S Synonym
- Gramoxone Synonym
- OK 622 Synonym
- Dimethyl viologen chloride Synonym
- Gramoxone D Synonym
- AH 501 Synonym
- Methylviologen chloride Synonym
- Paragreen A Synonym
- Cekuquat Synonym
- Galokson Synonym
- Gramoxone Max Synonym
- Cyclone Max Synonym
- Gramoxone Inteon Synonym
- AH 501 (herbicide) Synonym
- Paraquat Synonym
- Nuquat Synonym
- Tocha Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.16 g/mol | CAS Common Chemistry |
| 257.164 g/mol | RDKit | |
| 257.158 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.25 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Paraquat | CAS Common Chemistry |
| Canonical SMILES | [Cl-].C=1C=[N+](C=CC1C=2C=C[N+](=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=FIKAKWIAUPDISJ-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 175-180 °C | CAS Common Chemistry |
| Name | Methyl viologen | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 7.76 Ų | RDKit |
| LogP | -4.989399999999998 | RDKit |
| -4.9894 | RDKit | |
| Molar Refractivity | 54.23000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 256.053403808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 257.16 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14Cl2N2.
