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108510

Sigma-Aldrich

4-Bromobenzoic acid

98%

Synonym(s):

p-Bromobenzoic acid

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About This Item

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

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

Storage Class Code

11 - Combustible Solids

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)

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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)
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
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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