Lot numbers can be found on the outside label of a product:
3,4-Dimethoxy-5-nitrobenzoic acid
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CAS No. 91004-48-7
- Cat. No. CS-0147421
- Purity≥98%
- MDL No.MFCD00015925
*For research and further manufacturing use only, not for direct human use.
Structure of 91004-48-7
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General Information
- CAS No. 91004-48-7
- Cat. No. CS-0147421
- Purity ≥98%
- MDL No. MFCD00015925
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉NO₆
- Molecular Weight 227.17
- Synonym(s) 3,4-dimethoxy-5-nitrobenzoic acid(WXC04825)
- SMILES O=C(O)C1=CC([N+]([O-])=O)=C(OC)C(OC)=C1
Description
3,4-Dimethoxy-5-nitrobenzoic acid features a benzoic acid core functionalized with two methoxy groups and a nitro substituent at the 3, 4, and 5 positions, respectively. This electron-deficient aromatic scaffold enables efficient coupling in cross-coupling reactions and serves as a key building block for bioactive molecule synthesis. The carboxylic acid moiety facilitates direct derivatization under standard conditions.
Application
3,4-Dimethoxy-5-nitrobenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted aromatic scaffolds. Its orthogonal functionality—two methoxy groups and a nitro group adjacent to the carboxylic acid—facilitates selective derivatization, including decarboxylation, nitro reduction, and esterification. The compound exhibits good bench stability and is readily purified by recrystallization, supporting scalable synthesis workflows.
Synthesis
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Route1
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148546-84-3 - ~92%
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In-stock
91004-48-7
References
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Kiss, Laszlo E.; Ferreira, Humberto S.; Torrao, Leonel; Bonifacio, Maria Joao; Palma, P. Nuno; Soares-Da-Silva, Patricio; Learmonth, David A. Journal of Medicinal Chemistry, 2010 , vol. 53, # 8 p. 3396 - 3411
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Route2
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22027-96-9 - ~68%
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In-stock
91004-48-7
References
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Bailey, Karl; Tan, Eng Wui Bioorganic and Medicinal Chemistry, 2005 , vol. 13, # 20 p. 5740 - 5749
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Route3
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In-stock
6635-20-7 - ~%
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In-stock
91004-48-7
References
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Bailey, Karl; Tan, Eng Wui Bioorganic and Medicinal Chemistry, 2005 , vol. 13, # 20 p. 5740 - 5749
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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-P330-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 98.9
- LogP 1.3102
- H_Acceptors 5
- H_Donors 1
- Rotatable_Bonds 4
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Key Words
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