(phosphonooxy)phosphonic acid

• ChemBase ID: 111062
• Molecular Formular: H4O7P2
• Molecular Mass: 177.975082
• Monoisotopic Mass: 177.94322573
• SMILES: OP(=O)(O)OP(=O)(O)O
• Canonical SMILES: OP(=O)(OP(=O)(O)O)O
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phosphonooxy)phosphonic acid
• IUPAC Traditional name: pyrophosphoric acid
• Synonyms: Diphosphoric acid; Pyrophosphoric acid; POLYPHOSPHORIC ACID; Pyrophosphoric acid; Diphosphoric acid; 二磷酸; 焦磷酸

Database IDs

• CAS Number: 2466/9/3; 2466-09-3
• EC Number: 219-574-0
• MDL Number: MFCD00011343
• PubChem SID: 24881848; 24867134; 162103227; 24888098
• PubChem CID: 1023
• CHEBI ID: 29888
• CHEMBL: 1160571
• Chemspider ID: 996
• Unique Ingredient Identifier: 4E862E7GRQ
• Wikipedia Title: Pyrophosphoric_acid

CALCULATED PROPERTIES

• Acid pKa: 1.7026764
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.934867
• LogD (pH = 7.4): -6.883358
• Log P: -1.4419023
• Molar Refractivity: 25.5248 cm^3
• Polarizability: 10.785515 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Extremely soluble in water; Very soluble in alcohol, ether
• Melting Point: 71.5 °C
• Density: 2.05 g/ml

Safety Information

• RTECS: JL6672500
• European Hazard Symbols: Corrosive (C)
• UN Number: 3260
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• 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 3260 8/PG 2

Product Information

• Purity: ≥90% (T); ≥90.0%; ≥95% H4P2O7 basis; 97%
• Grade: SAJ first grade; technical; technical grade
• Impurities: ≤0.001% heavy metals (as Pb); ≥20% H3PO4; 5-10% H3PO4
• Cation Traces: Na: ≤20 mg/kg
• Linear Formula: (HO)2P(O)OP(O)(OH)2

DETAILS

MP Biomedicals - 05217567

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 83210

Caution
solidified melt; may be partly liquid
General description
contains changeable amounts of ortho-phosphoric acid and polyphosphoric acids

Sigma Aldrich - 433314

Packaging
100, 500 g in poly bottle