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301687-57-0 molecular structure
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4,4',4'',5,5',5'',6,6',6'',7,7',7''-dodecachloro-2λ5-2,2',2''-spiroter[[1,3,2]benzodioxaphosphol]-2-uide; tetrabutylazanium

ChemBase ID: 140488
Molecular Formular: C34H36Cl12NO6P
Molecular Mass: 1011.062501
Monoisotopic Mass: 1004.85425667
SMILES and InChIs

SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.c12c(c(c(c(c1Cl)Cl)Cl)Cl)O[P-]13(O2)(Oc2c(c(c(c(c2Cl)Cl)Cl)Cl)O1)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O3
Canonical SMILES:
Clc1c2O[P-]34(Oc2c(c(c1Cl)Cl)Cl)(Oc1c(O4)c(Cl)c(c(c1Cl)Cl)Cl)Oc1c(O3)c(Cl)c(c(c1Cl)Cl)Cl.CCCC[N+](CCCC)(CCCC)CCCC
InChI:
InChI=1S/C18Cl12O6P.C16H36N/c19-1-2(20)8(26)14-13(7(1)25)31-37(32-14,33-15-9(27)3(21)4(22)10(28)16(15)34-37)35-17-11(29)5(23)6(24)12(30)18(17)36-37;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h;5-16H2,1-4H3/q-1;+1
InChIKey:
GCGVBYHPNKLLAV-UHFFFAOYSA-N

Cite this record

CBID:140488 http://www.chembase.cn/molecule-140488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4',4'',5,5',5'',6,6',6'',7,7',7''-dodecachloro-2λ5-2,2',2''-spiroter[[1,3,2]benzodioxaphosphol]-2-uide; tetrabutylazanium
IUPAC Traditional name
4,4',4'',5,5',5'',6,6',6'',7,7',7''-dodecachloro-2λ5-2,2',2''-spiroter[[1,3,2]benzodioxaphosphol]-2-uide; tetrabutylammonium
Synonyms
[Tetrabutylammonium] [Δ-tris(tetrachloro-1,2-benzenediolato)phosphate(V)]
Δ-TRISPHAT tetrabutylammonium salt
[四丁基铵][Δ-三(四氯-1,2-苯二醇酸根)磷酸盐(V)]
Δ-TRISPHAT
CAS Number
301687-57-0
MDL Number
MFCD10566957
PubChem SID
162234732
PubChem CID
71310446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
669997 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
Molar Refractivity 145.6306 cm3 Polar Surface Area 55.38 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D -370±10°, c = 0.1 in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (31P-NMR) expand Show data source
Empirical Formula (Hill Notation)
C18Cl12O6P · C16H36N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669997 external link
Application
Chiral anion mediated asymmetric chemistry1,2,3
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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