Lot numbers can be found on the outside label of a product:
4-Phenoxybenzonitrile
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CAS No. 3096-81-9
- Cat. No. CS-0039303
- Purity≥98%
- MDL No.MFCD00017346
*For research and further manufacturing use only, not for direct human use.
Structure of 3096-81-9
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General Information
- CAS No. 3096-81-9
- Cat. No. CS-0039303
- Purity ≥98%
- MDL No. MFCD00017346
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₃H₉NO
- Molecular Weight 195.22
- Synonym(s) 4-Cyanodiphenyl Ether
- SMILES N#CC1=CC=C(OC2=CC=CC=C2)C=C1
Description
4-Phenoxybenzonitrile features a phenoxy-substituted aromatic ring linked to a nitrile group, delivering enhanced solubility and thermal stability. This structural motif enables efficient integration into pharmaceutical intermediates and functional materials, particularly in ligand design and polymer synthesis where electron-withdrawing character is critical.
Application
4-Phenoxybenzonitrile serves as a versatile building block in medicinal chemistry and materials science, enabling efficient construction of bioactive heterocycles and functionalized aromatic systems. Its dual phenoxy and nitrile functionalities offer orthogonal reactivity for downstream transformations, including nucleophilic additions and coupling reactions. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for scale-up and high-throughput synthesis workflows.
Synthesis
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Route1
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In-stock
3058-39-7 -
108-95-2 - ~98%
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In-stock
3096-81-9
References
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O'Daniel, Peter I.; Peng, Zhihong; Pi, Hualiang; Testero, Sebastian A.; Ding, Derong; Spink, Edward; Leemans, Erika; Boudreau, Marc A.; Yamaguchi, Takao; Schroeder, Valerie A.; Wolter, William R.; Llarrull, Leticia I.; Song, Wei; Lastochkin, Elena; Kumarasiri, Malika; Antunes, Nuno T.; Espahbodi, Mana; Lichtenwalter, Katerina; Suckow, Mark A.; Vakulenko, Sergei; Mobashery, Shahriar; Chang, Mayland Journal of the American Chemical Society, 2014 , vol. 136, # 9 p. 3664 - 3672
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Route2
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In-stock
623-03-0 -
108-95-2
- ~95%
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In-stock
3096-81-9
References
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Arundhathi; Damodara; Likhar, Pravin R.; Kantam, M. Lakshmi; Saravanan; Magdaleno, Travis; Kwon, Sun Hee Advanced Synthesis and Catalysis, 2011 , vol. 353, # 9 p. 1591 - 1600
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Route3
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108-95-2
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In-stock
619-72-7 - ~94%
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In-stock
3096-81-9
References
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Wang, Hailei; Yu, Ajuan; Cao, Aijuan; Chang, Junbiao; Wu, Yangjie Applied Organometallic Chemistry, 2013 , vol. 27, # 10 p. 611 - 614
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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+H332
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501
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Quality Control
Computational Chemistry Data
- TPSA 33.02
- LogP 3.35058
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 2
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