4-Amino-2-methylbenzonitrile

Name: 4-Amino-2-methylbenzonitrile
Brand: ChemScene
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CAS No. 72115-06-1
Cat. No. CS-W018776
Purity≥98%
MDL No.MFCD09260793

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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+
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Structure of 72115-06-1

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General Information

CAS No. 72115-06-1
Cat. No. CS-W018776
Purity ≥98%
MDL No. MFCD09260793
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₈N₂
Molecular Weight 132.16
Synonym(s) None
SMILES CC1=C(C=CC(N)=C1)C#N

Description

4-Amino-2-methylbenzonitrile features a strategically positioned amino group and nitrile functionality on a methyl-substituted benzene ring, enabling its use in constructing complex heterocycles and functionalized aromatics. The electron-donating amino group enhances reactivity at the ortho position, while the nitrile moiety provides a robust handle for further derivatization. This compound serves as a key intermediate in pharmaceutical and agrochemical synthesis.

Application

4-Amino-2-methylbenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted benzimidazoles, benzoxazoles, and other heterocyclic scaffolds. Its amino and nitrile groups exhibit complementary reactivity under standard conditions, facilitating nucleophilic additions, cyclizations, and coupling reactions. The methyl group provides steric and electronic modulation, while the compound demonstrates excellent bench stability and ease of purification, making it well-suited for multi-step synthetic sequences and scale-up applications.

Synthesis

Route1
- In-stock
  
  89001-53-6
- ~91%
- In-stock
  
  72115-06-1
References
- Sumitomo Pharmaceuticals Company, Limited Patent: EP1500643 A1, 2005 ; Location in patent: Page 32 ; EP 1500643 A1
Route2
- 1338209-70-3
- ~95%
- In-stock
  
  72115-06-1
References
- Prakash, Anjanappa; Dibakar, Mullick; Selvakumar, Kumaravel; Ruckmani, Kandasamy; Sivakumar, Manickam Tetrahedron Letters, 2011 , vol. 52, # 43 p. 5625 - 5628
Route3
- In-stock
  
  96784-54-2
- ~%
- In-stock
  
  72115-06-1
References
- WO2005/794 A1, ; Page 34 ; WO 2005/000794 A1

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 2811
Class : 6.1	Packing Group : Ⅲ
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 49.81
LogP 1.4489
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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4-Amino-2-methylbenzonitrile

CAS No. 72115-06-1

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