3-Cyano-5-methylbenzoic acid

Name: 3-Cyano-5-methylbenzoic acid
Brand: ChemScene
Availability: InStock
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CAS No. 78621-81-5
Cat. No. CS-0036278
Purity≥98%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Structure of 78621-81-5

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General Information

CAS No. 78621-81-5
Cat. No. CS-0036278
Purity ≥98%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₇NO₂
Molecular Weight 161.16
Synonym(s) Benzoic acid, 3-cyano-5-methyl-
SMILES CC1=CC(=CC(=C1)C(=O)O)C#N

Description

3-Cyano-5-methylbenzoic acid features a conjugated aromatic core bearing electron-withdrawing nitrile and methyl substituents, enhancing its utility in medicinal chemistry scaffolds. This bench-stable carboxylic acid integrates readily into amide couplings and serves as a key building block for bioactive molecules.

Application

3-Cyano-5-methylbenzoic acid serves as a versatile building block in medicinal chemistry, enabling direct access to substituted benzimidazoles and other heterocyclic scaffolds via cyclization reactions. Its ortho-directing cyano and methyl groups enhance regioselective functionalization, while the carboxylic acid facilitates amide coupling or esterification for downstream conjugation. Bench-stable and readily purified by recrystallization, it functions reliably in standard synthetic workflows.

Synthesis

Route1
- In-stock
  
  1082041-26-6
- ~80%
- In-stock
  
  78621-81-5
References
- KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY; KIM, Choung, U.; MITCHELL, Michael, L.; SON, Jong, Chan Patent: WO2010/9047 A1, 2010 ; Location in patent: Page/Page column 45 ; WO 2010/009047 A1
Route2
- 453566-47-7
- ~40%
- In-stock
  
  78621-81-5
References
- Wagenen, Bradford Van; Stormann, Thomas M.; Moe, Scott T.; Sheehan, Susan M.; McLeod, Donald A.; Smith, Daryl L.; Isaac, Methvin Benjamin; Slassi, Abdelmalik Patent: US2003/55085 A1, 2003 ; US 20030055085 A1

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 61.09
LogP 1.5649
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Cyano-5-methylbenzoic acid

CAS No. 78621-81-5

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