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Sigma-Aldrich

Methyl 4-(bromomethyl)benzoate

98%

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Synonym(s):
α-Bromo-p-toluic acid methyl ester, 4-(Bromomethyl)benzoic acid methyl ester, 4-(Carbomethoxy)benzyl bromide, 4-(Methoxycarbonyl)benzyl bromide, Methyl α-bromo-p-toluate, Methyl p-(bromomethyl)benzoate, p-(Bromomethyl)benzoic acid methyl ester, p-(Carbomethoxy)benzyl bromide, p-(Methoxycarbonyl)benzyl bromide
Linear Formula:
BrCH2C6H4CO2CH3
CAS Number:
Molecular Weight:
229.07
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Quality Level

assay

98%

bp

130-135 °C/2 mmHg (lit.)

mp

57-58 °C (lit.)

SMILES string

COC(=O)c1ccc(CBr)cc1

InChI

1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3

InChI key

NLWBJPPMPLPZIE-UHFFFAOYSA-N

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General description

Methyl 4-(bromomethyl)benzoate is an ester. It is a lachrymator and an important drug intermediate. Ester group is slightly twisted out of the plane of the central aromatic ring in methyl 4-(bromomethyl)benzoate.

Application

Methyl 4-(bromomethyl)benzoate may be used in the synthesis of 9-O-(4-carboxybenzyl)berberine (CBB).

signalword

Danger

Hazard Classifications

Acute Tox. 3 Oral - Resp. Sens. 1 - Skin Corr. 1B

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges


Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Jin-Xiang Chen et al.
Bioorganic & medicinal chemistry letters, 22(23), 7056-7059 (2012-10-23)
9-O-(4-carboxybenzyl)berberine (CBB) 1 was synthesized from the reaction of berberrubine with methyl 4-(bromomethyl)benzoate and subsequent hydrolysis. Its Cu(II) complex 2 was prepared from the reaction with Cu(NO(3))(2)·3H(2)O, and established as [Cu(CBB)(2)](NO(3))(2)·2H(2)O by means of (1)H NMR, UV, IR, elemental analysis
Adel A Marzouk et al.
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Methyl 4-(bromomethyl) benzoate.
Yathirajan HS, et al.
Acta Crystallographica Section E, Structure Reports Online, 63(3), o1334-o1335 (2007)
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Biochemical pharmacology, 163, 458-471 (2019-03-20)
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Journal of chromatography. B, Analytical technologies in the biomedical and life sciences, 1080, 50-58 (2018-02-25)
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