Lot numbers can be found on the outside label of a product:
1-(3-(2-Hydroxypropan-2-yl)phenyl)ethanone
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CAS No. 87771-41-3
- Cat. No. CS-0356171
- Purity≥96%
- MDL No.MFCD00134683
*For research and further manufacturing use only, not for direct human use.
Structure of 87771-41-3
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General Information
- CAS No. 87771-41-3
- Cat. No. CS-0356171
- Purity ≥96%
- MDL No. MFCD00134683
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₁H₁₄O₂
- Molecular Weight 178.23
- Synonym(s) Ethanone, 1-[3-(1-hydroxy-1-methylethyl)phenyl]-
- SMILES CC(C1=CC=CC(C(C)(O)C)=C1)=O
Description
This ketone features a hydroxyalkyl-substituted phenyl ring fused to an acetyl group, delivering enhanced solubility and stability. The tertiary alcohol moiety resists oxidation, while the aromatic core supports efficient coupling reactions. Ideal for synthesizing bioactive intermediates under standard conditions.
Application
1-(3-(2-Hydroxypropan-2-yl)phenyl)ethanone serves as a versatile aryl ketone building block, enabling efficient access to substituted benzene derivatives via standard functional group transformations. The tertiary alcohol moiety enhances solubility and stability, while the acetyl group facilitates electrophilic substitution and coupling reactions. Its bench-stable nature and compatibility with common purification methods make it well-suited for iterative synthesis in medicinal chemistry and process development workflows.
Synthesis
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Route1
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1397293-26-3 - ~29%
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In-stock
87771-41-3
References
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BRANDEIS UNIVERSITY; THE BRIGHAM AND WOMEN'S HOSPITAL, INC.; HEDSTROM, Lizbeth, K.; CUNY, Gregory, D.; GORLA, Suresh, Kumar; KAVITHA, Mandapati Patent: WO2014/28931 A2, 2014 ; Location in patent: Page/Page column 134; 135 ;
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Route2
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2094-99-7
- ~%
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In-stock
87771-41-3
References
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Gorla, Suresh Kumar; Kavitha, Mandapati; Zhang, Minjia; Liu, Xiaoping; Sharling, Lisa; Gollapalli, Deviprasad R.; Striepen, Boris; Hedstrom, Lizbeth; Cuny, Gregory D. Journal of Medicinal Chemistry, 2012 , vol. 55, # 17 p. 7759 - 7771
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Route3
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1397293-17-2
- ~%
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In-stock
87771-41-3
References
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Gorla, Suresh Kumar; Kavitha, Mandapati; Zhang, Minjia; Liu, Xiaoping; Sharling, Lisa; Gollapalli, Deviprasad R.; Striepen, Boris; Hedstrom, Lizbeth; Cuny, Gregory D. Journal of Medicinal Chemistry, 2012 , vol. 55, # 17 p. 7759 - 7771
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 37.3
- LogP 2.1166
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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