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5574-97-0 molecular structure
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tetrabutylazanium dihydrogen phosphate

ChemBase ID: 105983
Molecular Formular: C16H38NO4P
Molecular Mass: 339.450981
Monoisotopic Mass: 339.25384533
SMILES and InChIs

SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.OP(=O)(O)[O-]
Canonical SMILES:
[O-]P(=O)(O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChI:
InChI=1S/C16H36N.H3O4P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChIKey:
ARRNBPCNZJXHRJ-UHFFFAOYSA-M

Cite this record

CBID:105983 http://www.chembase.cn/molecule-105983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrabutylazanium dihydrogen phosphate
IUPAC Traditional name
tetrabutylammonium dihydrogen phosphate
tetrabutylammonium ion dihydrogenphosphate ion
Synonyms
Tetra-n-butylammonium dihydrogen phosphate
Tetra-n-butylammonium phosphate monobasic
Tetra-n-butylammonium phosphate
Tetrabutylammonium phosphate monobasic
Tetrabutylammonium dihydrogen phosphate
Tetrabutylammonium phosphate monobasic solution
TETRABUTYLAMMONIUM PHOSPHATE
TETRABUTYLAMMONIUM PHOSPHATE, HPLC GRADE
四正丁基磷酸铵
四丁基磷酸二氢铵
四丁基磷酸氢铵 一元
四丁基磷酸氢铵 溶液
CAS Number
5574-97-0
EC Number
226-947-1
231-791-2
MDL Number
MFCD00064526
Beilstein Number
5196532
PubChem SID
24899978
24888815
162088996
24868319
24856262
PubChem CID
2735142

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3234289  LogD (pH = 7.4) 1.3234289 
Log P 1.3234289  Molar Refractivity 91.3961 cm3
Polarizability 31.734425 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble, clear to hazy expand Show data source
Soluble in acetonitrile, ethanol, water expand Show data source
Apperance
Crystalline expand Show data source
Melting Point
151-154 °C(lit.) expand Show data source
151-154°C expand Show data source
151-154°C expand Show data source
Boiling Point
81-82 °C expand Show data source
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
Density
0.828 g/mL at 25 °C expand Show data source
1.037 g/mL at 25 °C expand Show data source
1.04 g/mL at 20 °C expand Show data source
Refractive Index
n20/D 1.369 expand Show data source
Absorption Wavelength
λ: 210 nm Amax: 0.05 expand Show data source
λ: 220 nm Amax: 0.04 expand Show data source
λ: 300 nm Amax: 0.02 expand Show data source
λ: 500 nm Amax: 0.02 expand Show data source
Storage Condition
2-8°C, Desiccate, Store Under Nitrogen, Avoid excess heat expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
36/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
16-26-36/37 expand Show data source
26-37-60 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302 + H332-H319 expand Show data source
H315-H319 expand Show data source
GHS Precautionary statements
P210-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~97% expand Show data source
~98% expand Show data source
≥97.0% (T) expand Show data source
≥99.0% (T) expand Show data source
97% expand Show data source
99+% expand Show data source
Concentration
~1 M in H2O expand Show data source
0.4 M in acetonitrile expand Show data source
1.0 M in H2O expand Show data source
Grade
for ion pair chromatography expand Show data source
HPLC expand Show data source
puriss. expand Show data source
purum expand Show data source
reagent grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
corresponds to standard for filter test expand Show data source
corresponds to standard for RP gradient test expand Show data source
Quality
ampule expand Show data source
λ
in concentrate expand Show data source
Linear Formula
(CH3CH2CH2CH2)4N[OP(OH)2O] expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02195513 external link
Purity: ~97% Reported to be an ion-associating reagent for HPLC.
Sigma Aldrich - T1531 external link
Application
HPLC 分析的离子缔合试剂
包装
1 g in poly tube
5, 25 g in poly bottle
Sigma Aldrich - 268100 external link
Application
Anion used to probe the structure, stability and intramolecular flexibility of a series of azacrown ethers.1
Counterion in ion-pair chromatography.
Packaging
100, 500 mL in poly bottle
5 mL in glass bottle
Sigma Aldrich - 86867 external link
Other Notes
Mild acid1; Preparation of allylic phosphates2
Sigma Aldrich - 86899 external link
Other Notes
Ion-pairing reagent used in reversed phase chromatography 1,2,3
Packaging
concentrate in ampules for 6x1 l 0.005 M ready-to-use solution

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wahlund, J. Chromatogr., 115 : 411, (1975).
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PATENTS

PATENTS

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INTERNET

INTERNET

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