2-Amino-3-fluorobenzonitrile

Name: 2-Amino-3-fluorobenzonitrile
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CAS No. 115661-37-5
Cat. No. CS-W005616
Purity≥98%
MDL No.MFCD07368774

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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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General Information

CAS No. 115661-37-5
Cat. No. CS-W005616
Purity ≥98%
MDL No. MFCD07368774
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅FN₂
Molecular Weight 136.13
Synonym(s) Amino-3-fluorobenzonitrile
SMILES NC1=C(C#N)C=CC=C1F

Description

2-Amino-3-fluorobenzonitrile features a strategically positioned amino group and fluorine substituent on a benzonitrile scaffold, enabling precise tuning of electronic properties. This combination supports efficient incorporation into pharmaceutical intermediates and functional materials under standard reaction conditions.

Application

2-Amino-3-fluorobenzonitrile serves as a versatile building block in medicinal chemistry, enabling the synthesis of fluorinated heterocycles and bioactive scaffolds. Its ortho-fluoro and amino groups facilitate directed metalation and subsequent functionalization, while the nitrile group supports transformations into amides, carboxylic acids, or heterocycles. The compound exhibits good bench stability and is compatible with standard coupling reactions, making it valuable for iterative synthesis campaigns in API development.

Synthesis

Route1
- In-stock
  
  21524-39-0
- ~51%
- In-stock
  
  115661-37-5
References
- Renhowe, Paul A.; Pecchi, Sabina; Shafer, Cynthia M.; Machajewski, Timothy D.; Jazan, Elisa M.; Taylor, Clarke; Antonios-McCrea, William; McBride, Christopher M.; Frazier, Kelly; Wiesmann, Marion; Lapointe, Gena R.; Feucht, Paul H.; Warne, Robert L.; Heise, Carla C.; Menezes, Daniel; Aardalen, Kimberly; Ye, Helen; He, Molly; Le, Vincent; Vora, Jayesh; Jansen, Johanna M.; Wernette-Hammond, Mary Ellen; Harris, Alex L. Journal of Medicinal Chemistry, 2009 , vol. 52, # 2 p. 278 - 292
Route2
- 143884-84-8
- ~75%
- In-stock
  
  115661-37-5
References
- ASTRAZENECA AB Patent: US2008/318943 A1, 2008 ; Location in patent: Page/Page column 67-68 ; US 20080318943 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 49.81
LogP 1.27958
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Amino-3-fluorobenzonitrile

CAS No. 115661-37-5

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