Lot numbers can be found on the outside label of a product:
Methyl 5-fluoro-2-methyl-3-nitrobenzoate
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CAS No. 697739-03-0
- Cat. No. CS-M2035
- Purity≥98%
- MDL No.MFCD11845442
*For research and further manufacturing use only, not for direct human use.
Structure of 697739-03-0
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General Information
- CAS No. 697739-03-0
- Cat. No. CS-M2035
- Purity ≥98%
- MDL No. MFCD11845442
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₈FNO₄
- Molecular Weight 213.16
- Synonym(s) 5-FLUORO-2-METHYL-3-NITRO-BENZOIC ACID METHYL ESTER
- SMILES O=C(OC)C1=CC(F)=CC([N+]([O-])=O)=C1C
Description
Methyl 5-fluoro-2-methyl-3-nitrobenzoate features a trifunctional aromatic core with orthogonal reactivity. The electron-deficient ring supports efficient nucleophilic substitution, while the methyl and nitro groups enable selective derivatization. This bench-stable ester integrates readily into synthetic sequences requiring fluorinated building blocks.
Application
Methyl 5-fluoro-2-methyl-3-nitrobenzoate serves as a versatile building block in medicinal chemistry, enabling the synthesis of fluorinated heterocycles and bioactive scaffolds. Its electron-deficient aromatic core facilitates nucleophilic substitution reactions, while the nitro and ester groups offer orthogonal reactivity for downstream functionalization. Bench-stable and readily purified, it supports scalable synthesis workflows in API development.
Synthesis
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Route1
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In-stock
850462-64-5 -
74-88-4 - ~25%
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In-stock
697739-03-0
References
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Rehwinkel, Hartmut; Baeurle, Stefan; Berger, Markus; Schmees, Norbert; Schaecke, Heike; Krolikiewicz, Konrad; Mengel, Anne; Nguyen, Duy; Jaroch, Stefan; Skuballa, Werner Patent: US2005/131226 A1, 2005 ; Location in patent: Page/Page column 7 ;
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Route2
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In-stock
850462-64-5
- ~25%
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In-stock
697739-03-0
References
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BIOMARIN PHARMACEUTICAL INC.; WANG, Bing; CHU, Daniel Patent: WO2011/130661 A1, 2011 ; Location in patent: Page/Page column 122 ;
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Route3
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67-56-1
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In-stock
33184-16-6 - ~60%
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In-stock
697739-03-0
References
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Merck Sharp and Dohme Limited Patent: WO2004/46133 A1, 2004 ; Location in patent: Page 29 ; WO 2004/046133 A1
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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 1.82892
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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