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

• ChemBase ID: 139946
• Molecular Formular: C12H16Cl2N2O
• Molecular Mass: 275.17424
• Monoisotopic Mass: 274.0639685
• SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)C.O.[Cl-].[Cl-]
• Canonical SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)C.O.[Cl-].[Cl-]
• InChI: InChI=1S/C12H14N2.2ClH.H2O/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;;/h3-10H,1-2H3;2*1H;1H2/q+2;;;/p-2
• InChIKey: RLGVBTFWTZJYIL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hydrate dichloride
• IUPAC Traditional name: starfire hydrate dichloride
• Synonyms: Gramoxone; 1,1′-Dimethyl-4,4′-bipyridinium dichloride; Paraquat dichloride; Methyl viologen dichloride hydrate; 1,1′-二甲基-4,4′-联吡啶鎓盐二氯化物; 二氯百草枯; 甲基紫精 水合物

Database IDs

• CAS Number: 1910-42-5
• EC Number: 217-615-7
• MDL Number: MFCD00150001
• Beilstein Number: 3752782
• PubChem SID: 24888401; 162234192
• PubChem CID: 16218602

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

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 24/25-26-36/37/38-48/25-50/53
• Safety Statements: 22-28-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H14Cl2N2 · xH2O

DETAILS

Sigma Aldrich - 856177

Frequently Asked Questions
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Application
Electron acceptor1 and transfer catalyst2 in redox reactions.
Packaging
1 g in glass bottle
250 mg in glass bottle