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279617

Sigma-Aldrich

2-Phenyl-1,3-dithiane

97%

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About This Item

Empirical Formula (Hill Notation):
C10H12S2
CAS Number:
5425-44-5
Molecular Weight:
196.33
EC Number:
226-568-1
MDL number:
MFCD00006656
UNSPSC Code:
12352100
PubChem Substance ID:
24856897

Assay

97%

form

solid

mp

72-74 °C (lit.)

solubility

acetone: soluble 25 mg/mL, clear, colorless to yellow

functional group

phenyl
thioether

SMILES string

C1CSC(SC1)c2ccccc2

InChI

1S/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2

InChI key

GXKPARDRBFURON-UHFFFAOYSA-N

General description

The full set of NMR spectral parameters (1H, 13C, 31P) for 2-phenyl-1,3-dithiane has been reported[1].

Application

2-Phenyl-1,3-dithiane is a versatile acyl anion equivalent[2][3] and has been used in the preparation of benzaldehyde-1-d[4].

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKCN2147
MKCJ4677
MKCD9724
MKBR6256V
MKAA2683

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Synthesis of 1-deuterioaldehydes. Benzaldehyde-1-D.
Seebach D, et al.
The Journal of Organic Chemistry, 31(12), 4303-4304 (1966)
NMR spectral analysis of 1, 3, 2-dithiaphosphorinanes and 1, 3-dithianes.
Martin J and Robert JB.
Org. Magn. Reson., 7(2), 76-77 (1975)
Smith, A. B., III; Boldi, A. M.
Journal of the American Chemical Society, 119, 6925-6925 (1997)
Amos B Smith et al.
Journal of the American Chemical Society, 125(47), 14435-14445 (2003-11-20)
The development, application, and advantages of a one-flask multicomponent dithiane linchpin coupling protocol, over the more conventional stepwise addition of dithiane anions to electrophiles leading to the rapid, efficient, and stereocontrolled assembly of highly functionalized intermediates for complex molecule synthesis

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