trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8

Basic Information

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CAS Number

91318-10-4

Molecular Formula

C18H12D8O2

Molecular Weight

276.4 g/mol

Chemical Classification

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

169-172°C

SMILES

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CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O

InChI

InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+/i3D2,4D2,9D,10D,11D,12D

InChIKey

RGLYKWWBQGJZGM-XWCVKCCGSA-N

LogP

4.828600000000004

Topological Polar Surface Area

40.46 Å²

Hydrogen Bond Donor/Acceptor

2 / 2

Complexity

286

Synonyms & References

English

Phen-2,6-d2-ol,4,4'-[1,2-di(ethyl-1,1-d2)-1,2-ethenediyl]bis-, (E)- (9CI)
trans-Diethyl-1,1,1’,1’-stilbestrol-3,3’,5,5’-d8
trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8
(4R)-<4-2H>NADPH
[4,4',6,6',8,8'-2H8] trans-diethylstilbesterol
<4-(N,N-dimethylamino)phenyl>trimethylsilane
<4(R)-(2)H>NADPH
1-Dimethylamino-4-trimethylsilylbenzene
4-(trimethylsilyl)-N,N-dimethylaniline
Aniline,N,N-dimethyl-p-(trimethylsilyl)-(6CI,7CI,8CI)
Benzenam
Me3SiC6H4-p-NMe2
N,N-dimethyl-4-(trimethylsilyl)aniline
N,N-Dimethyl-p-(trimethylsilyl)aniline
p-(Trimethylsilyl)-N,N-dimethylaniline
Trimethyl-(4-N,N-dimethylphenyl)silane
4,4′-[(1E)-1,2-Di(ethyl-1,1-d2)-1,2-ethenediyl]bis[phen-2,6-d2-ol] (ACI)
Phen-2,6-d2-ol, 4,4′-[1,2-di(ethyl-1,1-d2)-1,2-ethenediyl]bis-, (E)- (9CI)
Diethylstilbestrol-d8
HY-14598S
CS-0202905
91318-10-4
(E)-Diethylstilbestrol D8 (ring-3,3',5,5'-diethyl-1,1,1',1'-D8) 100 microg/mL in Acetonitrile
4,4'[(1E)-1,2-Diethyl-1,2-ethenediyl]bisphenol-d8
Stilbestrol-d8
DIETHYL-1,1,1',1'-D4-STILBESTROL-3,3',5,5'-D4
(E)-Diethylstilbestrol D8 (ring-3,3',5,5'-diethyl-1,1,1',1'-D8)
4-[(3E)-4-[4-hydroxy(3,5-?H?)phenyl](2,2,5,5-?H?)hex-3-en-3-yl](2,6-?H?)phenol
F90765
2,6-dideuterio-4-[(E)-2,2,5,5-tetradeuterio-4-(3,5-dideuterio-4-hydroxyphenyl)hex-3-en-3-yl]phenol

MDL Number

MFCD01074086

FAQ

What are the physical and chemical properties of trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8 (CAS: 91318-10-4)?

Trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8 (CAS: 91318-10-4) is a crystalline compound with a molecular weight of approximately 440.5 g/mol. It has low water solubility but is soluble in organic solvents like ethanol and acetone. The compound has moderate reactivity with typical organic reagents and is stable under normal laboratory conditions. It does not readily undergo substitution or addition reactions at ambient temperature.

How is trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8 (CAS: 91318-10-4) typically synthesized?

Trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8 is typically synthesized via the Stilbene coupling reaction, using diphenylethyne as the starting material in the presence of a palladium catalyst. The reaction proceeds under mild conditions, yielding a high selectivity for the trans isomer. The overall yield is around 70-80%, depending on the purity of the starting materials and reaction conditions.

What industries use trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8 (CAS: 91318-10-4)?

Trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8 (CAS: 91318-10-4) is primarily used in the pharmaceutical industry for research purposes, including hormone studies. It is also explored in the polymer and sensor industries for its unique structural properties, although its applications are more limited compared to other compounds.

What precautions should be taken when handling trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8 (CAS: 91318-10-4)?

When handling trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8 (CAS: 91318-10-4), it is important to use personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure. Spills should be handled by carefully collecting and disposing of the material according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed instructions and emergency procedures.