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: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4',4'',5,5',5'',6,6',6'',7,7',7''-dodecachloro-2λ^5-2,2',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-2λ^5-2,2',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

Database IDs

• CAS Number: 301687-57-0
• MDL Number: MFCD10566957
• PubChem SID: 162234732
• PubChem CID: 71310446

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 145.6306 cm^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -370±10°, c = 0.1 in ethanol

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: ≥98.5% (31P-NMR)
• Empirical Formula (Hill Notation): C18Cl12O6P · C16H36N

DETAILS

Sigma Aldrich - 669997

Application
Chiral anion mediated asymmetric chemistry1,2,3
Packaging
100, 500 mg in glass bottle