7-({bis[(7-hydroxy-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxy]phosphoryl}oxy)-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylol triamine hydrate

• ChemBase ID: 140704
• Molecular Formular: H14Mo12N3O41P
• Molecular Mass: 1894.600421
• Monoisotopic Mass: 1917.74892951
• SMILES: N.N.N.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
• 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.N.N.N.O
• InChI: InChI=1S/12Mo.3H3N.H3O4P.4H2O.33O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;3*1H3;(H3,1,2,3,4);4*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;6*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6
• InChIKey: WQMIVLOOQSEREN-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({bis[(7-hydroxy-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxy]phosphoryl}oxy)-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylol triamine hydrate
• IUPAC Traditional name: 7-{[bis(7-hydroxy-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxyphosphoryl]oxy}-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylol triamine hydrate
• Synonyms: Ammonium-12-molybdophosphate; Molybdophosphoric acid ammonium salt; Phosphomolybdic acid ammonium salt hydrate; Ammonium phosphomolybdate hydrate; Phosphomolybdic acid 铵盐 水合物; 磷钼酸 铵盐; 磷钼酸铵 水合物

Database IDs

• CAS Number: 54723-94-3
• EC Number: 234-714-0
• MDL Number: MFCD00150423
• PubChem SID: 24861035; 24887474

CALCULATED PROPERTIES

• Acid pKa: -2.4770503
• H Acceptors: 28
• H Donor: 3
• LogD (pH = 5.5): -13.5997925
• LogD (pH = 7.4): -13.5998
• Log P: -6.8084
• Molar Refractivity: 65.4839 cm^3
• Polarizability: 89.26181 Å^3
• Polar Surface Area: 598.2 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3085
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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
• RID/ADR: UN 3085 5.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: purum
• Linear Formula: (NH4)3PMo12O40 · xH2O

DETAILS

Sigma Aldrich - 342165

Packaging
50, 250 g in glass bottle