trisodium 3,3,5,5,7,7,9,9,11,11,13,13,15,15,17,17,19,19,21,21,23,23-docosaoxo-23-(phosphonatooxy)dodecatungstoxan-1-oylolate hydrate

• ChemBase ID: 147809
• Molecular Formular: H2Na3O41PW12
• Molecular Mass: 2964.014351
• Monoisotopic Mass: 2965.16139096
• SMILES: O.[O-]P(=O)([O-])O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: O=[W](=O)(O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)[O-])O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)OP(=O)([O-])[O-].O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/3Na.H3O4P.H2O.36O.12W/c;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;(H3,1,2,3,4);1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1;;;;;;;;;;;;+1/p-3
• InChIKey: ZJNHDCZHHPMFAZ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 3,3,5,5,7,7,9,9,11,11,13,13,15,15,17,17,19,19,21,21,23,23-docosaoxo-23-(phosphonatooxy)dodecatungstoxan-1-oylolate hydrate
• IUPAC Traditional name: trisodium 3,3,5,5,7,7,9,9,11,11,13,13,15,15,17,17,19,19,21,21,23,23-docosaoxo-23-(phosphonatooxy)dodecatungstoxan-1-oylolate hydrate
• Synonyms: Sodium phosphotungstate hydrate; 磷钨酸钠 水合物

Database IDs

• CAS Number: 312696-30-3
• EC Number: 257-132-9
• MDL Number: MFCD01863601
• PubChem SID: 24873072; 162241992
• PubChem CID: 71311305

CALCULATED PROPERTIES

• Acid pKa: -2.0000644
• H Acceptors: 28
• H Donor: 0
• LogD (pH = 5.5): -11.355554
• LogD (pH = 7.4): -12.153426
• Log P: -6.8084
• Molar Refractivity: 62.1188 cm^3
• Polarizability: 122.94738 Å^3
• Polar Surface Area: 606.69 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: >350 °C(lit.)

Safety Information

• RTECS: TH5775000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.9% trace metals basis
• Linear Formula: Na3PO4·12WO3·xH2O

DETAILS

Sigma Aldrich - 496626

Packaging
25 g in poly bottle