Lot numbers can be found on the outside label of a product:
3-Fluoro-4-methoxylphenylacetonitrile
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CAS No. 404-90-0
- Cat. No. CS-W021918
- Purity≥98%
- MDL No.MFCD00040889
*For research and further manufacturing use only, not for direct human use.
Structure of 404-90-0
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General Information
- CAS No. 404-90-0
- Cat. No. CS-W021918
- Purity ≥98%
- MDL No. MFCD00040889
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₈FNO
- Molecular Weight 165.16
- Synonym(s) 3-Fluoro-4-methoxyphenylacetonitrile
- SMILES C1=C(C=CC(=C1F)OC)CC#N
Description
3-Fluoro-4-methoxylphenylacetonitrile features a strategically positioned nitrile group flanked by electron-withdrawing fluorine and electron-donating methoxy substituents, enabling precise tuning of reactivity in synthetic transformations. This aromatic acetonitrile derivative offers enhanced stability and solubility under standard conditions, facilitating efficient incorporation into pharmaceutical intermediates and functional materials.
Application
3-Fluoro-4-methoxyphenylacetonitrile serves as a versatile building block in medicinal chemistry, enabling efficient access to bioactive heterocycles and pharmaceutical intermediates. Its orthogonal functionality—fluorine for metabolic stability, methoxy for electronic modulation, and nitrile for downstream transformations—facilitates diverse coupling reactions and ring-forming processes under standard conditions. The compound exhibits excellent bench stability and is amenable to purification via standard chromatographic methods, making it well-suited for scalable synthesis and API development workflows.
Synthesis
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Route1
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In-stock
351-54-2 -
38622-91-2 - ~57%
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In-stock
404-90-0
References
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Hadida Ruah, Sara S.; Grootenhuis, Peter D.J.; Van Goor, Frederick; Zhou, Jinglan; Bear, Brian; Miller, Mark T.; McCartney, Jason; Numa, Mehdi Michel Jamel Patent: US2007/244159 A1, 2007 ; Location in patent: Page/Page column 90-91 ;
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Route2
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In-stock
351-54-2
- ~59%
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In-stock
404-90-0
References
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Vertex Pharmaceuticals Incorported Patent: US2011/98311 A1, 2011 ;
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Route3
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In-stock
351-52-0 -
143-33-9
- ~92%
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In-stock
404-90-0
References
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Kuchar, Miroslav; Grimova, Jaroslava; Rejholec, Vaclav; Tomkova, Hana; Jelinkova, Magda; Holubek, Jiri Collection of Czechoslovak Chemical Communications, 1990 , vol. 55, # 1 p. 296 - 306
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS06
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Signal Word : Danger
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UN#: 3439
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Class : 6.1
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Packing Group : Ⅲ
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Hazard Statements : H301+H311+H331
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Precautionary Statements : P264-P270-P330-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 33.02
- LogP 1.90038
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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