Methyl 4-chlorobenzoate

Name: Methyl 4-chlorobenzoate
Brand: ChemScene
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CAS No. 1126-46-1
Cat. No. CS-B1786
Purity≥98%
MDL No.MFCD00000621

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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 1126-46-1

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General Information

CAS No. 1126-46-1
Cat. No. CS-B1786
Purity ≥98%
MDL No. MFCD00000621
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₇ClO₂
Molecular Weight 170.59
Synonym(s) 4-(Methoxycarbonyl)chlorobenzene
SMILES O=C(OC)C1=CC=C(Cl)C=C1

Description

Methyl 4-chlorobenzoate undergoes room temperature Pd-mediated hydrodehalogenation with KF and polymethylhydrosiloxane (PMHS) to yield methyl benzoate. It undergoes Suzuki-Miyaura coupling reaction with phenylboronic acid in the presence of bis-carbene palladium complex catalyst to yield methyl-(4-phenyl)-benzoate.Methyl 4-chlorobenzoate was used in quantitative determination of chlorophenoxyisobutyrate (CPIB) and salicylic acid, the metabolites of clofibrate and aspirin, by GC-MS method.

Application

Methyl 4-chlorobenzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted benzoic acid derivatives and heterocyclic scaffolds. Its chloro substituent provides orthogonal reactivity for palladium-catalyzed cross-coupling, while the ester group facilitates selective transformations under mild conditions. Bench-stable and readily purified by recrystallization, it functions reliably in pharmaceutical and agrochemical intermediate synthesis.

Synthesis

Route1
- 681-84-5
- In-stock
  
  104-88-1
- ~90%
- In-stock
  
  1126-46-1
References
- Journal of the American Chemical Society, , vol. 128, # 40 p. 13052 - 13053
Route2
- 75-91-2
- In-stock
  
  104-88-1
- ~82%
- In-stock
  
  1126-46-1
References
- Tetrahedron Letters, , vol. 55, # 2 p. 390 - 393
Route3
- 67-56-1
- In-stock
  
  106-39-8
- 201230-82-2
- ~86%
- In-stock
  
  120-61-6
- In-stock
  
  1126-46-1
- 74-11-3
References
- Journal of Organic Chemistry, , vol. 60, # 26 p. 8336 - 8340

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

Quality Control

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Computational Chemistry Data

TPSA 26.3
LogP 2.1266
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Methyl 4-chlorobenzoate

CAS No. 1126-46-1

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