Lot numbers can be found on the outside label of a product:
3-Cyano-4-(1-methylethoxy)benzoic acid
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CAS No. 258273-31-3
- Cat. No. CS-W008716
- Purity≥97%
- MDL No.MFCD09271830
*For research and further manufacturing use only, not for direct human use.
Structure of 258273-31-3
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General Information
- CAS No. 258273-31-3
- Cat. No. CS-W008716
- Purity ≥97%
- MDL No. MFCD09271830
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₁H₁₁NO₃
- Molecular Weight 205.21
- Synonym(s) 3-Cyano-4-[(1-methylethyl)oxy]benzoic acid; 3-Cyano-4-isopropoxybenzoic acid; 3-Cyano-4-isopropyloxybenzoic acid; benzoic acid, 3-cyano-4-(1-methylethoxy)-
- SMILES O=C(O)C1=CC=C(OC(C)C)C(C#N)=C1
Description
3-Cyano-4-(1-methylethoxy)benzoic acid features a sterically hindered isopropoxy group flanking an electron-deficient cyano substituent, enhancing its stability and solubility profile. This aryl carboxylic acid integrates readily into coupling reactions under standard conditions, serving as a key scaffold for bioactive molecule synthesis.
Application
3-Cyano-4-(1-methylethoxy)benzoic acid serves as a versatile building block in medicinal and process chemistry, enabling efficient access to substituted benzoic acid derivatives. The cyano group facilitates nucleophilic addition and hydrolysis to carboxylic acids, while the 1-methylethoxy (isopropoxy) substituent provides steric bulk and modulates solubility. This compound exhibits bench stability, tolerates common functional groups, and participates reliably in standard coupling reactions, making it well-suited for synthesis of pharmaceutical intermediates and heterocyclic scaffolds.
Synthesis
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Route1
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In-stock
213598-11-9 - ~94%
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In-stock
258273-31-3
References
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Exelixis, Inc. Patent: US2010/249071 A1, 2010 ; Location in patent: Page/Page column 60-61 ;
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Route2
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1261173-10-7 - ~%
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In-stock
258273-31-3
References
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WO2011/5290 A1, ; Page/Page column 52 ; WO 2011/005290 A1
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Route3
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In-stock
14348-41-5 - ~%
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In-stock
258273-31-3
References
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WO2011/5290 A1, ; WO 2011/005290 A1
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Safety Information
Download SDS|
GHS Pictogram :
N/A
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GHS No : N/A
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Signal Word : N/A
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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 : N/A
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Precautionary Statements : N/A
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Quality Control
Computational Chemistry Data
- TPSA 70.32
- LogP 2.04368
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 3
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Key Words
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