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Sigma-Aldrich

Methyl 4-chlorobenzoate

99%

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Linear Formula:
ClC6H4CO2CH3
CAS Number:
1126-46-1
Molecular Weight:
170.59
EC Number:
214-420-9
MDL number:
MFCD00000621
PubChem Substance ID:
24852938

Assay

99%

form

solid

mp

42-44 °C (lit.)

SMILES string

COC(=O)c1ccc(Cl)cc1

InChI

1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3

InChI key

LXNFVVDCCWUUKC-UHFFFAOYSA-N

General 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.

Application

Methyl 4-chlorobenzoate was used in quantitative determination of chlorophenoxyisobutyrate (CPIB) and salicylic acid, the metabolites of clofibrate and aspirin, by GC-MS method.

Storage Class Code

13 - Non Combustible Solids

WGK

WGK 3

Flash Point(F)

224.6 °F - closed cup

Flash Point(C)

107.00 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Drugs and drug metabolites as environmental contaminants: chlorophenoxyisobutyrate and salicyclic acid in sewage water effluent.
C Hignite et al.
Life sciences, 20(2), 337-341 (1977-01-15)
On the efficiency of two-coordinate palladium (0)N-heterocyclic carbene complexes in amination and Suzuki-Miyaura reactions of aryl chlorides.
Arentsen K, et al.
Tetrahedron, 61(41), 9710-9715 (2005)
Room temperature dehalogenation of chloroarenes by polymethylhydrosiloxane (PMHS) under palladium catalysis.
Rahaim Jr, et al.
Tetrahedron Letters, 43(49), 8823-8826 (2002)

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