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Sigma-Aldrich

4-Bromobenzoic acid

98%

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Synonym(s):
p-Bromobenzoic acid
Linear Formula:
BrC6H4CO2H
CAS Number:
586-76-5
Molecular Weight:
201.02
Beilstein:
1906923
EC Number:
209-581-7
MDL number:
MFCD00002529
UNSPSC Code:
12352100
PubChem Substance ID:
24846809
NACRES:
NA.22

Quality Level

100

Assay

98%

mp

252-254 °C (lit.)

solubility

ethanol: soluble 5%
H2O: slightly soluble (hot)
alcohol: slightly soluble
diethyl ether: slightly soluble

SMILES string

OC(=O)c1ccc(Br)cc1

InChI

1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChI key

TUXYZHVUPGXXQG-UHFFFAOYSA-N

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Application

4-Bromobenzoic acid was used to study the metabolic fate of 2-,3-and 4-bromo benzoic acids in rat hepatocytes incubation using high temperature liquid chromatography. It was used in bromine-specific detection of the metabolites of 2-,3-and 4-bromobenzoic acid in the urine and bile of rats by inductively coupled plasma mass spectrometry.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302

Precautionary Statements

P264 - P270 - P301 + P312 - P501

Hazard Classifications

Acute Tox. 4 Oral

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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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Berit Packert Jensen et al.
Rapid communications in mass spectrometry : RCM, 19(4), 519-524 (2005-01-25)
Inductively coupled plasma mass spectrometry (ICPMS) has been used to determine the rate and routes of excretion of bromine following the intraperitoneal administration (50 mg kg(-1)) of 2-, 3- and 4-bromobenzoic acids to male bile-duct-cannulated rats. Analysis of urine and
Quantification of the in vitro and in vivo metabolic fates of 2-, 3-and 4-bromobenzoic acids using high temperature LC coupled to ICP-MS and linear ion trap MS.
Smith CJ, et al.
Chromatographia, 67(9-10), 673-678 (2008)
Ved Vati Singh et al.
Dalton transactions (Cambridge, England : 2003), 44(2), 725-732 (2014-11-20)
The metastable tetragonal Cu2Se phase as nanoflakes has been synthesized for the first time by treating CuCl2 taken in a mixture (1:1) of 1-octadecene and oleylamine with H2N-(CH2)3-SePh dissolved in 1-octadecene. Powder X-ray diffraction (PXRD), HRTEM, SEM-EDX and XPS have

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