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Merck

112208

4-Nitrobenzoyl chloride

98%

Synonym(s):

p-Nitrobenzoyl chloride

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About This Item

Linear Formula:
O2NC6H4COCl
CAS Number:
122-04-3
Molecular Weight:
185.56
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24847076
EC Number:
204-517-4
Beilstein/REAXYS Number:
473192
MDL number:
MFCD00007345
Assay:
98%
Form:
solid

Key Documents

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InChI key

SKDHHIUENRGTHK-UHFFFAOYSA-N

InChI

1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H

SMILES string

[O-][N+](=O)c1ccc(cc1)C(Cl)=O

assay

98%

form

solid

bp

202-205 °C/105 mmHg (lit.)

mp

71-74 °C (lit.)

functional group

acyl chloride, nitro

Quality Level

200

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Application

<ul>
<li><strong>Automated Synthesis of [11C]PiB:</strong> 4-Nitrobenzoyl chloride is utilized in the automated synthesis of [11C]PiB, a radiopharmaceutical for PET imaging of amyloid, highlighting its role in enhancing neuroimaging techniques (Singh et al., 2024).</li>
</ul>

General description

4-Nitrobenzoyl chloride reacts with triphenylphosphonium salt to synthesize benzofurans (potential positron emission tomography (PET) tracers) by the intramolecular Wittig reaction.It has been used for the derivatisation of Adiol (Androstenediol, an endogenous proliferation agent of prostate cancer).

pictograms

Corrosion
GHS05

signalword

Danger

hcodes

H290,H314

Hazard Classifications

Eye Dam. 1 - Met. Corr. 1 - Skin Corr. 1B

Storage Class

8A - Combustible corrosive hazardous materials

wgk

WGK 1

flash_point_f

215.6 °F - closed cup

flash_point_c

102 °C - closed cup

ppe

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

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Certificates of Analysis (COA)

Lot/Batch Number
STBK5560
STBJ9634
STBJ1659
STBH8669
STBH4740

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Tatsuya Higashi et al.
Steroids, 71(11-12), 1007-1013 (2006-09-19)
Androstenediol (Adiol, androst-5-ene-3beta,17beta-diol) is suspected of being an endogenous proliferation agent of prostate cancer (PCa) even after androgen deprivation therapy (ADT). A liquid chromatography-electron capture atmospheric pressure chemical ionization-mass spectrometric (LC-ECAPCI-MS) method for the determination of Adiol in prostatic tissue
Masahiro Ono et al.
Journal of medicinal chemistry, 49(9), 2725-2730 (2006-04-28)
A novel series of benzofuran derivatives as potential positron emission tomography (PET) tracers targeting amyloid plaques in Alzheimer's disease (AD) were synthesized and evaluated. The syntheses of benzofurans were successfully achieved by an intramolecular Wittig reaction between triphenylphosphonium salt and
M Ishigai et al.
Analytical biochemistry, 298(1), 83-92 (2001-10-25)
The dynamics of enzyme-catalyzed glutathione conjugation was studied by electrospray quadrupole/time-of-flight (Q-TOF) mass spectrometry with a nanospray interface. After incubation of human glutathione S-transferase A1-1 (GT) with glutathione (GSH) and an electrophilic substrate, electrospray indicated the presence of enzyme/product adducts
Accidental occupational sensitization to p-nitrobenzoyl chloride in a chemistry student synthesizing procaine.
J Foussereau
Contact dermatitis, 20(5), 397-398 (1989-05-01)
G Lindwall et al.
The Journal of biological chemistry, 262(11), 5151-5158 (1987-04-15)
Conjugation of xenobiotics with glutathione occurs commonly within the liver, and these glutathione conjugates are then preferentially excreted into bile. We have characterized this excretory process using primary cultured hepatocytes (24 h). 1-Chloro-2,4-dinitrobenzene rapidly entered the cells and formed a
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