Lot numbers can be found on the outside label of a product:
1-Phenylcyclopentane-1-carbonitrile
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CAS No. 77-57-6
- Cat. No. CS-0063995
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 77-57-6
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General Information
- CAS No. 77-57-6
- Cat. No. CS-0063995
- Purity ≥98%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₂H₁₃N
- Molecular Weight 171.24
- Synonym(s) Cyclopentanecarbonitrile, 1-phenyl-
- SMILES N#CC1(C2=CC=CC=C2)CCCC1
Description
1-Phenylcyclopentane-1-carbonitrile features a rigid cyclopentane core bearing a phenyl group and a nitrile substituent at the same carbon, delivering high structural stability. This configuration imparts strong electron-withdrawing character through the nitrile, enabling use in synthetic routes requiring defined steric and electronic control. The compound exhibits excellent bench-stability and solubility in common organic solvents, facilitating straightforward integration into multistep synthesis workflows.
Application
1-Phenylcyclopentane-1-carbonitrile serves as a versatile building block in medicinal chemistry, enabling the construction of biologically relevant heterocyclic scaffolds through functional group interconversion. The nitrile moiety offers high stability and compatibility with diverse reaction conditions, facilitating subsequent transformations such as amidation, reduction to primary amine, or hydrolysis to carboxylic acid. Its rigid, lipophilic cyclopentane framework provides structural constraint beneficial for target engagement, while the pendant phenyl ring supports π–π interactions in binding sites. Ideal for iterative synthesis workflows due to predictable reactivity and ease of purification.
Synthesis
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Route1
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110-52-1 -
140-29-4
- ~85%
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In-stock
77-57-6
References
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US2014/38990 A1, ; Paragraph 0211-0212 ;
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Route2
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108-86-1
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1309660-34-1
- ~92%
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In-stock
77-57-6
References
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Angewandte Chemie - International Edition, , vol. 50, # 19 p. 4470 - 4474
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Route3
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140-29-4
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110-56-5
- ~75%
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In-stock
77-57-6
References
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Organic Preparations and Procedures International, , vol. 23, # 2 p. 153 - 156
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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-H312-H315-H319-H332-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 23.79
- LogP 3.02198
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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