trisodium 7-({bis[(7-oxido-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxy]phosphoryl}oxy)-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylolate hydrate

• ChemBase ID: 152049
• Molecular Formular: H2Mo12Na3O41P
• Molecular Mass: 1909.454351
• Monoisotopic Mass: 1932.61511496
• SMILES: O.[O-][Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)OP(=O)(O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-])O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: O=P(O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-])(O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-])O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-].O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/12Mo.3Na.H3O4P.H2O.36O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;(H3,1,2,3,4);1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;6*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*-1/p-3
• InChIKey: GVSXYXXCIUVHQT-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 7-({bis[(7-oxido-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxy]phosphoryl}oxy)-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylolate hydrate
• IUPAC Traditional name: trisodium 7-{[bis(7-oxido-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxyphosphoryl]oxy}-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylolate hydrate
• Synonyms: Molybdophosphoric acid sodium salt; Phosphomolybdic acid sodium salt hydrate; Sodium phosphomolybdate hydrate; 磷钼酸 钠盐 水合物; 钼磷酸 钠盐; 磷钼酸钠 水合物

Database IDs

• CAS Number: 1313-30-0
• EC Number: 215-206-8
• MDL Number: MFCD00150420
• PubChem SID: 24887472

CALCULATED PROPERTIES

• Acid pKa: -2.4770503
• H Acceptors: 28
• H Donor: 0
• LogD (pH = 5.5): -13.5997925
• LogD (pH = 7.4): -13.5998
• Log P: -6.8084
• Molar Refractivity: 62.1188 cm^3
• Polarizability: 88.90001 Å^3
• Polar Surface Area: 606.69 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98 °C (dec.)(lit.)
• Density: 2.83 g/mL at 25 °C(lit.)

Safety Information

• RTECS: WD6600000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: technical
• Linear Formula: Na3[P(Mo3O10)4] · xH2O

DETAILS

Sigma Aldrich - 79558

Packaging
100 g in poly bottle
Application
Reactant for synthesis of:
• Supramolecular hydrogen-bonded Archimedean cages with encapsulated organic and inorganic species1Reactant for:
• Temperature programmed reduction and hydrogen-isotope exchange2,3
• Passivation of stainless steel4Used for:
• Plastic membrane electrodes for determination of flavoxate hydrochloride and cyclopentolate hydrochloride5
• Investigations of catalyst load role on transesterification of di-Me carbonate and phenol6
• Cocatalyst for methanol carbonylation7