1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride

• ChemBase ID: 105954
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: [Cl-].[Cl-].C[n+]1ccc(cc1)c1cc[n+](C)cc1
• Canonical SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)C.[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
• InChIKey: FIKAKWIAUPDISJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride
• IUPAC Traditional name: starfire dichloride
• Synonyms: Paraquat; 1,1'-Dimethyl-4,4'-bipyridinium; METHYL VIOLOGEN; DIMETHYLDIPYRIDYL CHLORIDE; Paraquat dichloride; Methyl viologen dichloride; Crisquat; Dexuron; Esgram; Gramuron; Ortho Paraquat CL; Para-col; Pillarxone; Tota-col; Toxer Total; PP148; Cyclone; Gramixel; Gramoxone; Pathclear; AH 501.; Paraquat; 1,1′-Dimethyl-4,4′-bipyridinium dichloride hydrate; Paraquat dichloride; 1,1′-二甲基-4,4′-二吡啶二氯化物 水合物; 二氯甲基紫精; 二氯百草枯; 对草快; 二氯百草枯

Database IDs

• CAS Number: 1910-42-5
• EC Number: 217-615-7
• MDL Number: MFCD00011986
• Beilstein Number: 3752782
• PubChem SID: 162093122; 24862516
• PubChem CID: 15938
• CHEBI ID: 28786
• CHEMBL: 458019
• Chemspider ID: 15146
• Unique Ingredient Identifier: 2KZ83GSS73
• Wikipedia Title: Paraquat

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.7016106
• LogD (pH = 7.4): -6.7016106
• Log P: -6.7016106
• Molar Refractivity: 59.1912 cm^3
• Polarizability: 23.592302 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: High in water
• Apperance: Off-white powder
• Melting Point: >300°C; 175-180 °C
• Boiling Point: >300 °C
• Density: 1.25 g/cm^3
• Vapor Pressure: approximateimately 0 mm at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DW2275000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; II
• Australian Hazchem: 2XE
• Risk Statements: 24/25-26-36/37/38-48/25-50/53; R:24/25-36/37/38
• Safety Statements: 22-28-36/37/39-45-60-61; S:22-45-36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• Main Hazard: Toxic
• GHS Hazard statements: H301-H311-H315-H319-H330-H335-H372-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P314-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14Cl2N2 · xH2O

DETAILS

MP Biomedicals - 05213285

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02195323

(Paraquat; 1,1'-Dimethyl-4,4'-bipyridinium) Redox indicator and electron carrier in enzyme reactions.

Sigma Aldrich - 36541

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• Anal. Biochem., 36 : 222 (1970).