Lot numbers can be found on the outside label of a product:
Methyl 5-nitro-2-methylbenzoate
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CAS No. 77324-87-9
- Cat. No. CS-W019818
- Purity≥98%
- MDL No.MFCD00230865
*For research and further manufacturing use only, not for direct human use.
Structure of 77324-87-9
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General Information
- CAS No. 77324-87-9
- Cat. No. CS-W019818
- Purity ≥98%
- MDL No. MFCD00230865
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉NO₄
- Molecular Weight 195.17
- Synonym(s) Methyl-2-methyl-5-nitrobenzolcarboxylat; Methyl 5-nitro-2-methylbenzoate
- SMILES CC1=CC=C([N+]([O-])=O)C=C1C(OC)=O
Description
Methyl 5-nitro-2-methylbenzoate is a bench-stable, electron-deficient aromatic ester featuring a para-nitro group and ortho-methyl substituent. This combination enhances reactivity in electrophilic substitution and provides structural rigidity for use in synthetic intermediates. The methyl ester moiety enables straightforward derivatization under standard conditions.
Application
Methyl 5-nitro-2-methylbenzoate serves as a versatile synthetic intermediate in heterocyclic chemistry and medicinal compound development. Its ortho-methyl and meta-nitro substituents enable selective functionalization, including directed metalation and catalytic cross-coupling reactions. The ester group facilitates derivatization, while the nitro moiety provides strong electron-withdrawing character for subsequent reduction or nucleophilic substitution. Bench-stable and readily purified by recrystallization, it functions as a reliable building block in multi-step synthesis workflows.
Synthesis
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Route1
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In-stock
1975-52-6 -
74-88-4 - ~99%
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In-stock
77324-87-9
References
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Fujii, Naoaki; Haresco, Jose J.; Novak, Kathleen A. P.; Stokoe, David; Kuntz, Irwin D.; Guy, R. Kiplin Journal of the American Chemical Society, 2003 , vol. 125, # 40 p. 12074 - 12075
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Route2
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67-56-1
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201230-82-2
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In-stock
7745-92-8 - ~37%
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In-stock
77324-87-9
References
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Galderma Research and Development S.N.C. Patent: US6689922 B1, 2004 ; Location in patent: Page column 86 ;
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Route3
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67-56-1
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In-stock
1975-52-6
- ~99%
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In-stock
77324-87-9
References
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THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS; PURDUE RESEARCH FOUNDATION Patent: US2011/269834 A1, 2011 ; Location in patent: Page/Page column 28-29 ;
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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 1.68982
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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