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1910-42-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:139946 http://www.chembase.cn/molecule-139946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1910-42-5
EC Number
217-615-7
MDL Number
MFCD00150001
Beilstein Number
3752782
PubChem SID
162234192
24888401
PubChem CID
16218602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
856177 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.7016106  LogD (pH = 7.4) -6.7016106 
Log P -6.7016106  Molar Refractivity 59.1912 cm3
Polarizability 23.592302 Å3 Polar Surface Area 7.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
24/25-26-36/37/38-48/25-50/53 expand Show data source
Safety Statements
22-28-36/37/39-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H330-H335-H372-H410 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338-P314-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H14Cl2N2 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 856177 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Electron acceptor1 and transfer catalyst2 in redox reactions.
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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