bis(λ1-thallanylium) propanedioate

• ChemBase ID: 129836
• Molecular Formular: C3H2O4Tl2
• Molecular Mass: 510.81218
• Monoisotopic Mass: 511.94416254
• SMILES: [Tl+].[Tl+].[O-]C(=O)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(=O)[O-].[Tl+].[Tl+]
• InChI: InChI=1S/C3H4O4.2Tl/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;/q;2*+1/p-2
• InChIKey: UFVDXEXHBVQKGB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(λ^1-thallanylium) propanedioate
• IUPAC Systematic name: dithallium(1+) propanedioate
• IUPAC Traditional name: bis(λ^1-thallanylium) malonate
• Synonyms: Dithallium Malonate; (Propanedioic Acie; Dithallium Salte; (Malonic Acie; Thallium Salt (1:2)e; Formomalenic Thallium; Thallous malonate

Database IDs

• CAS Number: 2757-18-8
• EC Number: 220-414-7
• PubChem SID: 162224122
• PubChem CID: 16684457; 17687
• Chemspider ID: 16719
• Wikipedia Title: Thallous_malonate

CALCULATED PROPERTIES

• Acid pKa: 2.428424
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4132009
• LogD (pH = 7.4): -5.336086
• Log P: -0.33111727
• Molar Refractivity: 40.662 cm^3
• Polarizability: 7.372623 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Risk Statements: R26/28, R33, R51/53
• Safety Statements: S13, S28, S45, S61
• GHS Pictograms: GHS environment; GHS health hazard; GHS06
• GHS Signal Word: Danger
• NFPA704:
  

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