4-(2,2,2-Trifluoroacetyl)benzonitrile

Name: 4-(2,2,2-Trifluoroacetyl)benzonitrile
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CAS No. 23516-85-0
Cat. No. CS-0450001
Molecule weight199.13
Purity≥95%
MDL No.MFCD01319971

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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4-(2,2,2-Trifluoroacetyl)benzonitrile|CS-0450001

Structure of 23516-85-0

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General Information

CAS No. 23516-85-0
Cat. No. CS-0450001
Purity ≥95%
MDL No. MFCD01319971
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₄F₃NO
Molecular Weight 199.13
Synonym(s) 4'-CYANO-2,2,2-TRIFLUOROACETOPHENONE
SMILES C1=C(C=CC(=C1)C(=O)C(F)(F)F)C#N

Description

4-(2,2,2-Trifluoroacetyl)benzonitrile features a trifluoromethyl ketone group flanked by a nitrile moiety on a benzene ring, enabling selective conjugate additions and serving as a key synthon in heterocyclic synthesis. This electron-deficient aryl ketone exhibits enhanced reactivity under mild conditions and demonstrates stability during standard bench handling.

Application

4-(2,2,2-Trifluoroacetyl)benzonitrile serves as a versatile building block in synthetic organic chemistry, enabling the efficient construction of fluorinated aromatic scaffolds. The trifluoromethyl ketone group exhibits high electrophilicity and stability under standard reaction conditions, facilitating nucleophilic additions and condensation reactions. Its compatibility with diverse functional groups and ease of purification make it well-suited for applications in medicinal chemistry and materials science.

Synthesis

Route1
- In-stock
  
  107018-37-1
- ~97%
- In-stock
  
  23516-85-0
References
- Cheng, Huicheng; Pei, Yu; Leng, Faqiang; Li, Jingya; Liang, Apeng; Zou, Dapeng; Wu, Yangjie; Wu, Yusheng Tetrahedron Letters, 2013 , vol. 54, # 33 p. 4483 - 4486
Route2
- In-stock
  
  105-07-7
- ~%
- In-stock
  
  23516-85-0
References
- Tetrahedron Letters, , vol. 54, # 33 p. 4483 - 4486

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-P280-P302+P352

Quality Control

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Computational Chemistry Data

TPSA 40.86
LogP 2.30328
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Ketone

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4-(2,2,2-Trifluoroacetyl)benzonitrile

CAS No. 23516-85-0

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