phosphonic acid

• ChemBase ID: 128957
• Molecular Formular: H3O3P
• Molecular Mass: 81.995781
• Monoisotopic Mass: 81.98198059
• SMILES: OP(=O)O
• Canonical SMILES: OP(=O)O
• InChI: InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)
• InChIKey: ABLZXFCXXLZCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphonic acid
• IUPAC Traditional name: phosphonic acid
• Synonyms: Dihydroxyphosphine oxide; Dihydroxy(oxo)-λ^5-phosphane; Dihydroxy-λ^5-phosphanone; Orthophosphorous acid; Oxo-λ^5-phosphanediol; Oxo-λ^5-phosphonous acid; Phosphorous acid; Phosphonic acid; Phosphorous acid; Phosphorous acid solution; Polyphosphoric acid; 膦酸; 亚磷酸; 亚磷酸 溶液; 聚磷酸

Database IDs

• CAS Number: 13598-36-2; 8017-16-1
• EC Number: 232-417-0; 237-066-7
• MDL Number: MFCD00137258; MFCD00084480
• Merck Index: 147580; 147346
• PubChem SID: 162223259; 24845681; 24852869
• PubChem CID: 3084169
• CHEBI ID: 44976
• Chemspider ID: 10449259
• KEGG ID: C06701
• Wikipedia Title: Phosphorous_acid

CALCULATED PROPERTIES

• Acid pKa: 2.069728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6855202
• LogD (pH = 7.4): -3.7435338
• Log P: -1.4498
• Molar Refractivity: 12.5721 cm^3
• Polarizability: 5.297311 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 310 g/100 mL in water; soluble in alcohol
• Apperance: white solid ; deliquescent
• Melting Point: 73.6°C; 74°C
• Boiling Point: 200 °C (decomp); 200°C dec.
• Density: 1.651; 1.651 g/cm^3 (21 °C); 1.651 g/mL at 25 °C(lit.); 2.1

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic; Hygroscopic
• RTECS: SZ6400000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2834; 3264; UN2834; UN3264
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-35; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• Main Hazard: skin irritant
• NFPA704:
  

  0

  3

  1
• GHS Hazard statements: H302-H314; H314; H314-H318; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P303+P361+P353-P305+P351+P338-P310; 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; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2834 8/PG 3; UN 3264 8/PG 3

Product Information

• Purity: ≥50%; ≥97.5% (T); ≥98.5%; 98+%; 99%; ca 84% (as phosphorus pentoxide)
• Grade: purum p.a.
• Impurities: ≤0.001% heavy metals (as Pb); ≤0.002% heavy metals (as Pb); ≤1% phosphoric acid (H3PO4); ≤2% water
• Cation Traces: Ca: ≤100 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤10 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; K: ≤50 mg/kg; Na: ≤50 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤10 mg/kg; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤10 mg/kg; sulfate (SO42-): ≤100 mg/kg
• Linear Formula: H2PHO3
• Empirical Formula (Hill Notation): H3O3P

DETAILS

Sigma Aldrich - 215112

Frequently Asked Questions
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Packaging
100, 500 g in poly bottle
2, 4×2 kg in poly bottle

REFERENCES

• Promotes the rearrangement of 1-arylindoles to 5H-dibenzo[b,f]azepines: Tetrahedron, 51, 2091 (1995).