4-Bromo-1,3-benzodioxole

Name: 4-Bromo-1,3-benzodioxole
Brand: ChemScene
Availability: InStock
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CAS No. 6698-13-1
Cat. No. CS-W022086
Purity≥95%
MDL No.MFCD02681890

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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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Structure of 6698-13-1

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General Information

CAS No. 6698-13-1
Cat. No. CS-W022086
Purity ≥95%
MDL No. MFCD02681890
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅BrO₂
Molecular Weight 201.02
Synonym(s) 4-broMobenzo[d][1,3]dioxole
SMILES BrC1=C2OCOC2=CC=C1

Description

4-Bromo-1,3-benzodioxole is a brominated aromatic heterocycle featuring a fused benzene and dioxole ring system. This bench-stable compound serves as a valuable building block in medicinal chemistry, where its electron-deficient character enhances reactivity in palladium-catalyzed cross-coupling processes. The bromine substituent enables selective functionalization, while the oxygen atoms contribute to solubility and molecular rigidity.

Application

4-Bromo-1,3-benzodioxole serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the aromatic ring via palladium-catalyzed cross-coupling reactions. Its bromine substituent exhibits high reactivity in Suzuki, Stille, and Negishi couplings, while the benzodioxole moiety provides metabolic stability and favorable pharmacokinetic properties. The compound demonstrates excellent bench stability and ease of purification, making it well-suited for multi-step synthesis of bioactive molecules and heterocyclic scaffolds.

Synthesis

Route1
- In-stock
  
  14381-51-2
- 74-95-3
- ~80%
- In-stock
  
  6698-13-1
References
- Kobayashi, Yuichi; Lalitnorasate, Paveena; Kaneko, Yuki; Kiyotsuka, Yohei; Endo, Yoshiki Tetrahedron Letters, 2010 , vol. 51, # 46 p. 6018 - 6021
Route2
- In-stock
  
  14381-51-2
- ~%
- In-stock
  
  6698-13-1
References
- US4502882 A1, ; US4659368 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

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Computational Chemistry Data

TPSA 18.46
LogP 2.1778
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Benzodioxolane compounds

Key Words

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4-Bromo-1,3-benzodioxole

CAS No. 6698-13-1

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