dicopper(2+) ion hydrate (phosphonatooxy)phosphonate

• ChemBase ID: 150627
• Molecular Formular: Cu2H2O8P2
• Molecular Mass: 319.050602
• Monoisotopic Mass: 317.78168528
• SMILES: O.[O-]P(=O)([O-])OP(=O)([O-])[O-].[Cu+2].[Cu+2]
• Canonical SMILES: [O-]P(=O)(OP(=O)([O-])[O-])[O-].O.[Cu+2].[Cu+2]
• InChI: InChI=1S/2Cu.H4O7P2.H2O/c;;1-8(2,3)7-9(4,5)6;/h;;(H2,1,2,3)(H2,4,5,6);1H2/q2*+2;;/p-4
• InChIKey: PXZSJEBZWADSIY-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dicopper(2+) ion hydrate (phosphonatooxy)phosphonate
• IUPAC Traditional name: dicopper(2+) ion hydrate diphosphate
• Synonyms: Cupric pyrophosphate hydrate; Copper(II) pyrophosphate hydrate; 焦磷酸铜(II) 水合物

Database IDs

• CAS Number: 16570-28-8
• EC Number: 239-250-2
• MDL Number: MFCD00150225
• PubChem SID: 162244788; 24861273
• PubChem CID: 16212263

CALCULATED PROPERTIES

• Acid pKa: 1.7026764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.934867
• LogD (pH = 7.4): -6.883358
• Log P: -1.4419023
• Molar Refractivity: 21.038 cm^3
• Polarizability: 10.301113 Å^3
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: insoluble
• Apperance: powder and chunks

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Degree of hydration, ~3
• Empirical Formula (Hill Notation): Cu2P2O7 · xH2O

DETAILS

Sigma Aldrich - 344699

Packaging
2.5 kg in poly drum
500 g in poly bottle