(1-hydroxy-1-phosphonoethyl)phosphonic acid hydrate

• ChemBase ID: 152463
• Molecular Formular: C2H10O8P2
• Molecular Mass: 224.043522
• Monoisotopic Mass: 223.98509054
• SMILES: CC(O)(P(=O)(O)O)P(=O)(O)O.O
• Canonical SMILES: CC(P(=O)(O)O)(P(=O)(O)O)O.O
• InChI: InChI=1S/C2H8O7P2.H2O/c1-2(3,10(4,5)6)11(7,8)9;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);1H2
• InChIKey: KKNZXUHBWLPUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-hydroxy-1-phosphonoethyl)phosphonic acid hydrate
• IUPAC Traditional name: etidronic acid hydrate
• Synonyms: 1-Hydroxyethylidenediphosphonic acid; Etidronic acid monohydrate; 羟基亚乙基二膦酸; 依替膦酸 一水合物

Database IDs

• CAS Number: 25211-86-3
• EC Number: 220-552-8
• MDL Number: MFCD10567440
• PubChem SID: 24878684; 162246608
• PubChem CID: 12521030

CALCULATED PROPERTIES

• Acid pKa: 0.6962425
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.886243
• LogD (pH = 7.4): -7.207523
• Log P: -2.2774973
• Molar Refractivity: 34.511 cm^3
• Polarizability: 14.175921 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SZ8562100
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-36
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: ≥95.0% (T)
• Empirical Formula (Hill Notation): C2H8O7P2 · H2O

DETAILS

Sigma Aldrich - 54342

Other Notes
Powerful complexing agent1
Packaging
10, 50 g in glass bottle