6-Bromoisochroman-4-one

Name: 6-Bromoisochroman-4-one
Brand: ChemScene
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CAS No. 676134-68-2
Cat. No. CS-0041910
Molecule weight227.05
Purity≥95%
MDL No.MFCD09744079

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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 676134-68-2

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General Information

CAS No. 676134-68-2
Cat. No. CS-0041910
Purity ≥95%
MDL No. MFCD09744079
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₇BrO₂
Molecular Weight 227.05
Synonym(s) 6-Bromo-4-isochromanone
SMILES O=C1COCC2=C1C=C(Br)C=C2

Description

6-Bromoisochroman-4-one features a brominated isochroman core with a ketone at the 4-position, enabling direct functionalization in cross-coupling and cyclization reactions. The electron-deficient aromatic ring facilitates nucleophilic substitution, while the rigid scaffold supports precise spatial orientation in synthetic intermediates. This bench-stable compound integrates readily into complex molecular architectures under standard conditions.

Application

6-Bromoisochroman-4-one serves as a versatile building block in medicinal chemistry, enabling palladium-catalyzed cross-coupling reactions due to its stable bromo substituent. The isochroman-4-one core provides a rigid, oxygenated scaffold compatible with diverse functional group transformations. Its bench-stable nature and predictable reactivity facilitate efficient synthesis of complex heterocyclic compounds and API intermediates.

Synthesis

Route1
- 676134-67-1
- ~88%
- In-stock
  
  676134-68-2
References
- ELAN PHARMACEUTICALS, INC.; PHARMACIA and UP JOHN COMPANY Patent: WO2005/95326 A2, 2005 ; Location in patent: Page/Page column 162-163 ; WO 2005/095326 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 26.3
LogP 2.162
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Other aromatic heterocycles compounds

Key Words

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6-Bromoisochroman-4-one

CAS No. 676134-68-2

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