dodecamolybdenum(6+) ion phosphoric acid hexatriacontaoxidandiide

• ChemBase ID: 303842
• Molecular Formular: H3Mo12O40P
• Molecular Mass: 1825.493581
• Monoisotopic Mass: 1848.65871753
• SMILES: [O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].OP(=O)(O)O.[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6]
• Canonical SMILES: [O-2].[O-2].[O-2].[O-2].[O-2].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].[Mo+6].OP(=O)(O)O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
• InChI: InChI=1S/12Mo.H3O4P.36O/c;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q12*+6;;36*-2
• InChIKey: ZCHGVSBBMGOJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecamolybdenum(6+) ion phosphoric acid hexatriacontaoxidandiide
• IUPAC Traditional name: dodecamolybdenum(6+) ion phosphoric acid hexatriacontaoxidandiide
• Synonyms: Phosphomolybdic acid; 12-Molybdophosphoric acid hydrate, ACS; 12-磷钼酸 水合物, ACS

Database IDs

• CAS Number: 51429-74-4
• EC Number: 234-713-5
• MDL Number: MFCD00149913
• Merck Index: 147342

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 14.6519 cm^3
• Polarizability: 5.927813 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Granular
• Melting Point: 78-90°C
• Density: 3.15

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Oxidising (O)
• UN Number: UN3085
• Hazard Class: 5.1
• Packing Group: III
• Risk Statements: 8-34
• Safety Statements: 17-20-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS03; GHS05
• GHS Hazard statements: H272-H314-H318
• GHS Precautionary statements: P221-P280-P305+P351+P338-P308+P313-P501A