3-Bromo-5-isopropylbenzoic acid

Name: 3-Bromo-5-isopropylbenzoic acid
Brand: ChemScene
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CAS No. 112930-39-9
Cat. No. CS-0061024
Molecule weight243.10
Purity≥96%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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3-Bromo-5-isopropylbenzoic acid|CS-0061024

Structure of 112930-39-9

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General Information

CAS No. 112930-39-9
Cat. No. CS-0061024
Purity ≥96%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₁₁BrO₂
Molecular Weight 243.10
Synonym(s) 3-bromo-5-propan-2-ylbenzoic acid
SMILES CC(C)C1=CC(=CC(=C1)Br)C(=O)O

Description

3-Bromo-5-isopropylbenzoic acid features a bromine atom at the meta position relative to the carboxylic acid, paired with a sterically hindered isopropyl group para to the bromide. This substitution pattern enhances stability and directs electrophilic functionalization. The compound serves as a key intermediate in synthesizing bioactive molecules and conjugated materials, particularly where electron-deficient aromatic systems are required.

Application

3-Bromo-5-isopropylbenzoic acid serves as a versatile building block for medicinal chemistry and materials science, enabling direct incorporation of bromine and isopropyl functionalities in late-stage functionalization. Its carboxylic acid group facilitates amide coupling, esterification, and metal-catalyzed transformations, while the ortho-bromine supports Suzuki-Miyaura and Stille couplings. The isopropyl substituent enhances lipophilicity and steric profile, offering favorable properties for scaffold diversification. Bench-stable and readily purified by recrystallization, it functions reliably in multi-step syntheses.

Safety Information

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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-P302+P352-P304+P340

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Computational Chemistry Data

TPSA 37.3
LogP 3.2707
H_Acceptors 1
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Bromo-5-isopropylbenzoic acid

CAS No. 112930-39-9

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