3-Cyano-4-(1-methylethoxy)benzoic acid

Name: 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

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3-Cyano-4-(1-methylethoxy)benzoic acid|CS-W008716

Structure of 258273-31-3

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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.

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

Computational Chemistry Data

TPSA 70.32
LogP 2.04368
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 3

Safety Information

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Precautionary Statements : N/A

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Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Cyano-4-(1-methylethoxy)benzoic acid

CAS No. 258273-31-3

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