Lot numbers can be found on the outside label of a product:
Methyl 3-fluoro-4-nitrobenzoate
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CAS No. 185629-31-6
- Cat. No. CS-M0953
- Purity≥95%
- MDL No.MFCD08444027
*For research and further manufacturing use only, not for direct human use.
Structure of 185629-31-6
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General Information
- CAS No. 185629-31-6
- Cat. No. CS-M0953
- Purity ≥95%
- MDL No. MFCD08444027
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆FNO₄
- Molecular Weight 199.14
- Synonym(s) METHYL 3-FLUORO-4-NITROBENZENECARBOXYLATE
- SMILES FC1=C([N+]([O-])=O)C=CC(C(OC)=O)=C1
Description
Methyl 3-fluoro-4-nitrobenzoate features a fluorinated aromatic ring paired with complementary nitro and ester functionalities, enabling selective coupling in synthetic sequences. This bench-stable derivative supports efficient access to complex heterocycles and bioactive scaffolds under standard conditions.
Application
Methyl 3-fluoro-4-nitrobenzoate serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling efficient access to substituted aromatic scaffolds. The ortho-fluoro and para-nitro groups provide complementary reactivity for nucleophilic substitution and selective reduction, respectively, facilitating downstream functionalization. Its bench-stable nature and compatibility with standard coupling and transformation protocols make it well-suited for multi-step synthesis workflows.
Synthesis
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Route1
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67-56-1 -
In-stock
403-21-4 - ~99%
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In-stock
185629-31-6
References
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Saitoh, Morihisa; Kunitomo, Jun; Kimura, Eiji; Hayase, Yoji; Kobayashi, Hiromi; Uchiyama, Noriko; Kawamoto, Tomohiro; Tanaka, Toshimasa; Mol, Clifford D.; Dougan, Douglas R.; Textor, Garret S.; Snell, Gyorgy P.; Itoh, Fumio Bioorganic and Medicinal Chemistry, 2009 , vol. 17, # 5 p. 2017 - 2029
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Route2
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In-stock
403-21-4
- ~95%
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In-stock
185629-31-6
References
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Lackey, John William; Kinder, Daniel S.; Tvermoes, Nicolai A. Patent: US2003/119754 A1, 2003 ;
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Route3
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67-56-1
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157665-51-5
- ~%
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In-stock
185629-31-6
References
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WO2008/17883 A2, ; Page/Page column 46-47 ; WO 2008/017883 A2
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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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 69.44
- LogP 1.5205
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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