1,3,6-Trichloroisoquinoline

Name: 1,3,6-Trichloroisoquinoline
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 1053658-49-3
Cat. No. CS-0099097
Purity≥97%
MDL No.None

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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. 1053658-49-3
Cat. No. CS-0099097
Purity ≥97%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₄Cl₃N
Molecular Weight 232.49
Synonym(s) None
SMILES ClC1=CC2=C(C=C1)C(Cl)=NC(Cl)=C2

Description

1,3,6-Trichloroisoquinoline features three chlorine atoms strategically positioned at the 1, 3, and 6 ring sites, conferring enhanced electrophilicity and stability. This electron-deficient scaffold serves as a robust building block for constructing complex heterocycles, particularly in medicinal chemistry and materials science applications. The trichlorinated core enables efficient coupling reactions under mild conditions, facilitating rapid access to diverse functionalized derivatives.

Application

1,3,6-Trichloroisoquinoline serves as a versatile building block in medicinal chemistry and heterocyclic synthesis, enabling efficient functionalization at multiple positions due to its high reactivity profile. The trichloro substitution pattern facilitates sequential cross-coupling reactions, nucleophilic aromatic substitution, and transition-metal-catalyzed transformations under mild conditions. Its bench-stable solid form and predictable regioselectivity make it ideal for constructing complex isoquinoline-based scaffolds in API development and materials science applications.

Safety Information

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GHS Pictogram :	GHS No : GHS05,GHS06
Signal Word : Danger	UN#: 3261
Class : 8	Packing Group : Ⅲ
Hazard Statements : H301-H315-H318-H335-H413
Precautionary Statements : P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P363-P405-P501

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Computational Chemistry Data

TPSA 12.89
LogP 4.195
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Isoquinoline compounds

Key Words

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1,3,6-Trichloroisoquinoline

CAS No. 1053658-49-3

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