2-Chloro-4-fluoro-5-nitrotoluene

Name: 2-Chloro-4-fluoro-5-nitrotoluene
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 112108-73-3
Cat. No. CS-0010403
Purity≥98%
MDL No.MFCD11110549

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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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2-Chloro-4-fluoro-5-nitrotoluene|CS-0010403

Structure of 112108-73-3

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General Information

CAS No. 112108-73-3
Cat. No. CS-0010403
Purity ≥98%
MDL No. MFCD11110549
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅ClFNO₂
Molecular Weight 189.57
Synonym(s) 1-Chloro-5-fluoro-2-methyl-4-nitrobenzene
SMILES CC1=C(Cl)C=C(F)C([N+]([O-])=O)=C1

Description

2-Chloro-4-fluoro-5-nitrotoluene features a trifunctional aromatic core with orthogonal reactivity, enabling selective downstream modifications. The electron-deficient ring facilitates nucleophilic substitution, while the chloro and fluoro substituents offer complementary coupling handles. This bench-stable compound integrates readily into complex molecular architectures under standard conditions.

Application

2-Chloro-4-fluoro-5-nitrotoluene serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling regioselective functionalization via its complementary halogen and nitro groups. The molecule exhibits good bench stability and facilitates downstream transformations such as Suzuki-Miyaura coupling, nucleophilic substitution, and reduction of the nitro group to an amine. Its ortho-halogenated aromatic scaffold provides predictable reactivity patterns, making it well-suited for constructing complex heterocyclic systems and API intermediates under standard synthetic conditions.

Synthesis

Route1
- In-stock
  
  452-73-3
- ~82%
- In-stock
  
  112108-73-3
References
- MERCK PATENT GMBH Patent: WO2005/82862 A2, 2005 ; Location in patent: Page/Page column 136 ; WO 2005/082862 A2

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 43.14
LogP 2.69572
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Chloro-4-fluoro-5-nitrotoluene

CAS No. 112108-73-3

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