Canagliflozin impurity 16

Name: Canagliflozin impurity 16
Brand: ChemScene
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CAS No. 877131-92-5
Cat. No. CS-W021400
Molecule weight264.04
Purity≥97%
MDL No.MFCD13185431

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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 877131-92-5

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General Information

CAS No. 877131-92-5
Cat. No. CS-W021400
Purity ≥97%
MDL No. MFCD13185431
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₅BrF₃N
Molecular Weight 264.04
Synonym(s) None
SMILES N#CCC1=CC=C(Br)C=C1C(F)(F)F

Description

This acetonitrile derivative features a brominated trifluoromethylphenyl moiety, offering enhanced electron-withdrawing character and improved stability. The nitrile group enables direct functionalization in cross-coupling reactions, while the bromine atom serves as a versatile handle for palladium-catalyzed transformations. This compound integrates seamlessly into synthetic routes requiring halogenated aromatic building blocks with tunable electronic properties.

Application

2-(4-Bromo-2-(trifluoromethyl)phenyl)acetonitrile serves as a versatile building block in medicinal chemistry, enabling palladium-catalyzed cross-coupling reactions due to its stable bromo and nitrile functionalities. The trifluoromethyl group enhances metabolic stability and lipophilicity, while the acetonitrile moiety provides a handle for further functionalization. Bench-stable and readily purified by recrystallization, it functions effectively in Suzuki-Miyaura, Negishi, and Sonogashira coupling protocols.

Synthesis

Route1
- In-stock
  
  86845-27-4
- 151-50-8
- ~53%
- In-stock
  
  877131-92-5
References
- PFIZER INC. Patent: WO2006/18725 A1, 2006 ; Location in patent: Page/Page column 208-209 ; WO 2006/018725 A1
Route2
- 335013-18-8
- 151-50-8
- ~%
- In-stock
  
  877131-92-5
References
- WO2009/23964 A1, ; Page/Page column 24 ; WO 2009/023964 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 23.79
LogP 3.53398
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Canagliflozin impurity 16

CAS No. 877131-92-5

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