3-Amino-4-fluorobenzonitrile

Name: 3-Amino-4-fluorobenzonitrile
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CAS No. 859855-53-1
Cat. No. CS-W017764
Molecule weightNone
Purity≥95%
MDL No.MFCD07787428

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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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General Information

CAS No. 859855-53-1
Cat. No. CS-W017764
Purity ≥95%
MDL No. MFCD07787428
Storage RT, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅FN₂
Molecular Weight None
Synonym(s) benzonitrile, 3-amino-4-fluoro-
SMILES NC1=C(C=CC(=C1)C#N)F

Description

3-Amino-4-fluorobenzonitrile features a strategically positioned amino group and fluorine atom on a benzene ring, enabling enhanced electronic modulation and metabolic stability. This electron-deficient scaffold integrates readily into pharmaceutical intermediates and functional materials, offering improved solubility and reactivity under standard conditions.

Application

3-Amino-4-fluorobenzonitrile serves as a versatile building block in medicinal chemistry, enabling the synthesis of fluorinated aromatic scaffolds via standard coupling reactions. Its amino and nitrile groups offer orthogonal reactivity for sequential functionalization, while the fluorine substituent enhances metabolic stability and modulates electronic properties. The compound exhibits good bench stability and is readily purified by crystallization or column chromatography, facilitating integration into multi-step synthetic sequences for API development.

Synthesis

Route1
- In-stock
  
  1009-35-4
- ~88%
- In-stock
  
  859855-53-1
References
- MITSUBISHI TANABE PHARMA CORPORATION Patent: US2012/196824 A1, 2012 ;

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

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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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3-Amino-4-fluorobenzonitrile

CAS No. 859855-53-1

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