tris(tetrabutylazanium) hydrogen (phosphonatooxy)phosphonate

• ChemBase ID: 152158
• Molecular Formular: C48H109N3O7P2
• Molecular Mass: 902.342482
• Monoisotopic Mass: 901.7740761
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.OP(=O)([O-])OP(=O)([O-])[O-]
• Canonical SMILES: [O-]P(=O)(OP(=O)(O)[O-])[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/3C16H36N.H4O7P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)7-9(4,5)6/h3*5-16H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q3*+1;/p-3
• InChIKey: BMTUFQKYWWLCLC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(tetrabutylazanium) hydrogen (phosphonatooxy)phosphonate
• IUPAC Traditional name: tris(tetrabutylammonium) diphosphate(3-)
• Synonyms: Pyrophosphoric acid tris(tetrabutylammonium) salt; Tetrabutylammonium pyrophosphate (3:1); Tris(tetrabutylammonium) hydrogen pyrophosphate; 四丁基铵焦磷酸盐 (3:1); 焦磷酸 三(四丁基铵)盐; 三(四丁基铵)氢焦磷酸

Database IDs

• CAS Number: 76947-02-9
• MDL Number: MFCD00210109
• Beilstein Number: 4632762
• PubChem SID: 24889750; 162246303
• PubChem CID: 11115639

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (calc. on dry substance, T)
• Impurities: ≤6% water
• Linear Formula: [(CH3CH2CH2CH2)4N+]3[O=P(O-)2OP(=O)(O-)OH]

DETAILS

Sigma Aldrich - 93397

Other Notes
Reagent for pyrophosphorylation; reaction of isoprenoid derivatives1,2,3; Pyrophosphorylation of nucleosides4; Triphosphorylation of nucleosides5
Packaging
5, 25 g in glass bottle