Methyl 4-chloro-2-(trifluoromethyl)benzoate

Name: Methyl 4-chloro-2-(trifluoromethyl)benzoate
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CAS No. 115591-65-6
Cat. No. CS-0131330
Purity≥98%
MDL No.MFCD06204164

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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Methyl 4-chloro-2-(trifluoromethyl)benzoate|CS-0131330

Structure of 115591-65-6

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General Information

CAS No. 115591-65-6
Cat. No. CS-0131330
Purity ≥98%
MDL No. MFCD06204164
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆ClF₃O₂
Molecular Weight 238.59
Synonym(s) methyl 4-chloro-2-(fluoromethyl)benzoatea
SMILES O=C(OC)C1=CC=C(Cl)C=C1C(F)(F)F

Description

Methyl 4-chloro-2-(trifluoromethyl)benzoate features a trifluoromethyl group flanked by a chlorine substituent on a methyl benzoate scaffold, delivering enhanced electron-withdrawing character and improved metabolic stability. This combination enables efficient incorporation into pharmaceutical intermediates and functional materials requiring robust aromatic frameworks under standard conditions.

Application

Methyl 4-chloro-2-(trifluoromethyl)benzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling direct functionalization at the aromatic ring due to orthogonal directing effects of the chloro and trifluoromethyl groups. Its ester functionality facilitates downstream transformations including hydrolysis, nucleophilic substitution, and cross-coupling reactions. The molecule exhibits excellent bench stability, mild handling requirements, and compatibility with standard purification techniques, making it well-suited for iterative synthetic sequences in API development.

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-P280-P302+P352

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Computational Chemistry Data

TPSA 26.3
LogP 3.1454
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 4-chloro-2-(trifluoromethyl)benzoate

CAS No. 115591-65-6

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