7λ5,10λ5-diazatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene-7,10-bis(ylium) hydrate dibromide

• ChemBase ID: 77890
• Molecular Formular: C12H14Br2N2O
• Molecular Mass: 362.06036
• Monoisotopic Mass: 359.94728708
• SMILES: [Br-].[Br-].[n+]12c(cccc1)c1[n+](cccc1)CC2.O
• Canonical SMILES: c1cc[n+]2c(c1)c1cccc[n+]1CC2.O.[Br-].[Br-]
• InChI: InChI=1S/C12H12N2.2BrH.H2O/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;;/h1-8H,9-10H2;2*1H;1H2/q+2;;;/p-2
• InChIKey: KLJOSQAQZMLLMB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 7λ^5,10λ^5-diazatricyclo[8.4.0.0^2,^7]tetradeca-1(14),2,4,6,10,12-hexaene-7,10-bis(ylium) hydrate dibromide; 7$l^{5},10$l^{5}-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),3,5,11,13-hexaene-7,10-bis(ylium) hydrate dibromide
• IUPAC Traditional name: diquat dication hydrate dibromide; 7$l^{5},10$l^{5}-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),3,5,11,13-hexaene-7,10-bis(ylium) hydrate dibromide
• Synonyms: Diquat; Diquat dibromide monohydrate; 6,7-Dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium dibromide hydrate; Diquat dibromide monohydrate; 杀草快; 敌草快 一水合物

Database IDs

• CAS Number: 6385-62-2
• MDL Number: MFCD00211319
• Beilstein Number: 3769318
• PubChem SID: 24868900; 162042733
• PubChem CID: 115268

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -7.033133
• LogD (pH = 7.4): -7.033133
• Log P: -7.033133
• Molar Refractivity: 56.9772 cm^3
• Polarizability: 22.87781 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Very Toxic
• RTECS: JM5720000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 22-26-36/37/38-43-48/25-50/53
• Safety Statements: 28-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H330-H335-H372-H410
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H12Br2N2 · H2O

DETAILS

Sigma Aldrich - 45422

Legal Information
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