3-Bromo-4-(methylsulfonyl)benzoic acid

Name: 3-Bromo-4-(methylsulfonyl)benzoic acid
Brand: ChemScene
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CAS No. 39058-84-9
Cat. No. CS-0343252
Molecule weight279.11
Purity≥98%
MDL No.MFCD13191607

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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+
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3-Bromo-4-(methylsulfonyl)benzoic acid|CS-0343252

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General Information

CAS No. 39058-84-9
Cat. No. CS-0343252
Purity ≥98%
MDL No. MFCD13191607
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₇BrO₄S
Molecular Weight 279.11
Synonym(s) None
SMILES O=C(O)C1=CC=C(S(=O)(C)=O)C(Br)=C1

Description

3-Bromo-4-(methylsulfonyl)benzoic acid features a bromine substituent and a methylsulfonyl group positioned ortho to the carboxylic acid, enabling direct functionalization in cross-coupling reactions. This electron-withdrawing combination enhances reactivity while maintaining stability under standard conditions.

Application

3-Bromo-4-(methylsulfonyl)benzoic acid serves as a versatile building block for the synthesis of bioactive heterocycles and pharmaceutical intermediates. The bromo group enables palladium-catalyzed cross-coupling reactions, while the methylsulfonyl and carboxylic acid functionalities offer orthogonal reactivity and enhanced solubility. This compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for iterative synthetic campaigns in medicinal chemistry and process development.

Synthesis

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References
- van Hove Bulletin de la Classe des Sciences, Academie Royale de Belgique, 1927 , vol. <5>13, p. 221 Bulletin des Societes Chimiques Belges, 1928 , vol. 37, p. 100 Chem. Zentralbl., 1927 , vol. 98, # II p. 51
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- ~%
- In-stock
  
  39058-84-9
References
- van Hove Bulletin de la Classe des Sciences, Academie Royale de Belgique, 1927 , vol. <5>13, p. 221 Bulletin des Societes Chimiques Belges, 1928 , vol. 37, p. 100 Chem. Zentralbl., 1927 , vol. 98, # II p. 51

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 71.44
LogP 1.5508
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Bromo-4-(methylsulfonyl)benzoic acid

CAS No. 39058-84-9

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