pentasodium hexahydrate bis(phosphonatooxy)phosphinate

• ChemBase ID: 130624
• Molecular Formular: H12Na5O16P3
• Molecular Mass: 475.955813
• Monoisotopic Mass: 475.8826656
• SMILES: O.O.O.O.O.O.[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(OP(=O)([O-])[O-])OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/5Na.H5O10P3.6H2O/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6;;;;;;/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6);6*1H2/q5*+1;;;;;;;/p-5
• InChIKey: FGXJOKTYAQIFRP-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentasodium hexahydrate bis(phosphonatooxy)phosphinate
• IUPAC Traditional name: pentasodium hexahydrate triphosphate
• Synonyms: Pentasodium tripolyphosphate hexahydrate; 三聚磷酸钠 六水合物

Database IDs

• EC Number: 231-838-7
• MDL Number: MFCD00149203
• PubChem SID: 24900304; 162224902
• PubChem CID: 23064738

CALCULATED PROPERTIES

• Acid pKa: 0.8897367
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -8.594191
• LogD (pH = 7.4): -9.564033
• Log P: -1.8637007
• Molar Refractivity: 30.7892 cm^3
• Polarizability: 15.037942 Å^3
• Polar Surface Area: 184.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Purity: ~98%