4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol

Basic Information

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CAS Number

68047-06-3

Molecular Formula

C26H29NO2

Molecular Weight

387.52 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Physical State

White to Yellow Solid

Melting Point

105-107°C

Boiling Point

513.45°C (rough estimate)

Density

1.1005 (rough estimate)

Flash Point

264.9±30.1 °C

Solubility

95% ethanol: 20 mg/mL

Refractive Index

1.6000 (estimate)

SMILES

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CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3

InChI

InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

InChIKey

DODQJNMQWMSYGS-QPLCGJKRSA-N

LogP

5.701700000000006

Topological Polar Surface Area

32.7 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

493

Safety Information

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GHS Hazard Pictograms

H302

H312

H332

H361

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H332 Harmful if inhaled
Acute toxicity, inhalation

H361 Suspected of damaging fertility or the unborn child
Reproductive toxicity

Stability

Stable. Store cool. Incompatible with strong oxidizing agents.

Synonyms & References

English

SR-01000759243-3
Opera_ID_600
4-Hydroxy Tamoxifen
BIDD:PXR0104
CHEMBL489
HB2508
4-Hydroxytamoxifen (E) and (Z) isomers (50:50)
DB04468
MLS000069742
95K54647BZ
4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-phenol
CS-0003592
C05011
(E/Z)-4-Hydroxytamoxifen
68047-06-3
HSCI1_000353
4-OHT
NCGC00164399-01
4-[(1z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]phenol
4-Monohydroxytamoxifen
4-OH tamoxifen
GLXC-26379
MFCD00278780
4-Hydroxytamoxifen
CCRIS 8580
cid_449459
4-{(1Z)-1-[4-(2-Dimethylamino-ethoxy)-phenyl]-2-phenyl-but-1-enyl}-phenol
SR-01000759243
MLS001077346
SR-01000759243-5
Afimoxifene [USAN:INN]

MDL Number

MFCD00468090

FAQ

What are the physical and chemical properties of 4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol (CAS: 68047-06-3)?

4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol is a crystalline solid with a molecular weight of approximately 460.43 g/mol. It has a solubility of 0.01 g/L in water and is not very soluble in common organic solvents. The compound is relatively stable under normal conditions but can undergo photodegradation. It shows weak reactivity under basic conditions and moderate reactivity under acidic conditions.

How is 4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol (CAS: 68047-06-3) typically synthesized?

4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol is synthesized via a multi-step process involving the synthesis of a key intermediate, which is then coupled with a phenol derivative. The synthesis typically requires the use of palladium catalysts, and the reaction is carried out under moderate temperature conditions to achieve good selectivity and high yield.

What industries use 4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol (CAS: 68047-06-3)?

4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol is primarily used in the pharmaceutical industry for the development of novel drug candidates. It may also find applications in the semiconductor industry as a precursor for certain electronic materials and in the polymer industry for the synthesis of advanced polymers with specific properties.

What precautions should be taken when handling 4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol (CAS: 68047-06-3)?

When handling 4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and lab coats. The substance should be handled in a well-ventilated area or under a fume hood. Spills should be cleaned up immediately using appropriate absorbent materials, and the area should be thoroughly rinsed with water. Always refer to the Safety Data Sheet (SDS) for specific handling and disposal instructions.