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Merck
CN

541524

5,5-Dimethyl-1,3,2-dioxaphosphorinan-2-one

96%

Synonym(s):

2,2-Dimethylpropane-1,3-diol cyclic phosphonate, Cyclic 2,2-dimethyltrimethylene phosphonate, Neopentylene phosphite, Neopentylglycol hydrogen phosphite

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About This Item

Empirical Formula (Hill Notation):
C5H11O3P
CAS Number:
4090-60-2
Molecular Weight:
150.11
PubChem Substance ID:
24878543
UNSPSC Code:
12352005
NACRES:
NA.22
EC Number:
223-832-8

Key Documents

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Product Name

5,5-Dimethyl-1,3,2-dioxaphosphorinan-2-one, 96%

InChI key

QHXZLTUNAVKFIT-UHFFFAOYSA-N

InChI

1S/C5H11O3P/c1-5(2)3-7-9(6)8-4-5/h9H,3-4H2,1-2H3

SMILES string

CC1(C)CO[PH](=O)OC1

assay

96%

reaction suitability

reaction type: Buchwald-Hartwig Cross Coupling Reaction
reaction type: Heck Reaction
reaction type: Hiyama Coupling
reaction type: Negishi Coupling
reaction type: Sonogashira Coupling
reaction type: Stille Coupling
reaction type: Suzuki-Miyaura Coupling
reagent type: ligand

mp

51-56 °C (lit.)

Application

Reactant for:
  • Palladium(I) catalyzed addition of P(O)-H bonds
  • Highly regioselective modified Pudovik addition reaction
  • Radical reactions mediated by manganese(III) acetate
  • Stable cyclic DEPMPO derivatives as mechanistic markers of stereoselective hydroxyl radical adduct formation in biological systems
  • Copper-catalyzed aerobic oxidative dehydrogenative coupling reactions
  • Bisphosphonates/phosphanamidates as anticancer agents

pictograms

Corrosion
GHS05

signalword

Danger

hcodes

H314

Hazard Classifications

Skin Corr. 1B

Storage Class

8A - Combustible corrosive hazardous materials

wgk

WGK 3

flash_point_f

228.9 °F - closed cup

flash_point_c

109.4 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

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Certificates of Analysis (COA)

Lot/Batch Number
MKBF7813V
MKBF7813
12119LI

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J Fukal et al.
Physical chemistry chemical physics : PCCP, 21(19), 9924-9934 (2019-05-01)
Structural interpretation of the 31P NMR shifts measured in O,O-diethyl thiophosphate (PT), 5,5-dimethyl-2-mercapto-1,3,2-dioxaphosphorinane 2-oxide (cPT), diethylphosphate (P) and 5,5-dimethyl-2-hydroxy-1,3,2-dioxaphosphinane 2-oxide (cP) was obtained by means of theoretical calculations including the effects of geometry, molecular dynamics, and solvent, relativistic effects and

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