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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
Names and Synonyms:
Paraquat
4,4′-Bipyridinium, 1,1′-dimethyl-, chloride (1:2)
4,4′-Bipyridinium, 1,1′-dimethyl-, dichloride
1,1′-Dimethyl-4,4′-bipyridinium dichloride
N,N′-Dimethyl-4,4′-bipyridinium dichloride
N,N′-Dimethyl-4,4′-dipyridylium dichloride
1,1′-Dimethyl-4,4′-dipyridylium dichloride
Paraquat dichloride
Methyl viologen
Gramoxone W
Gramoxone dichloride
1,1′-Dimethyl-4,4′-dipyridinium dichloride
Methyl viologen dichloride
Gramixel
Gramoxone S
Gramoxone
OK 622
Dimethyl viologen chloride
Gramoxone D
AH 501
Methylviologen chloride
Paragreen A
Cekuquat
Galokson
Gramoxone Max
Cyclone Max
Gramoxone Inteon
AH 501 (herbicide)
Paraquat
Nuquat
Tocha
Identifiers:
SMILES:
C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-]
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
Key Properties
Melting Point
175-180 °C
CAS Common Chemistry
Density
1.25 g/cm³
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 | 257.16 g/mol | CAS Common Chemistry |
| 257.164 g/mol | RDKit | |
| 256.053403808 g/mol | RDKit | |
| 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 |
| Paraquat | 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 |
| Molar Refractivity | 54.23000000000004 | RDKit |
