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Merck
CN

102369

1,4-Dinitrobenzene

98%

Synonym(s):

p-dinitrobenzene, para-Dinitrobenzene

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About This Item

Linear Formula:
C6H4(NO2)2
CAS Number:
100-25-4
Molecular Weight:
168.11
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24846575
EC Number:
202-833-7
Beilstein/REAXYS Number:
1105828
MDL number:
MFCD00007314
Assay:
98%

Key Documents

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InChI key

FYFDQJRXFWGIBS-UHFFFAOYSA-N

InChI

1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H

SMILES string

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

assay

98%

bp

183.4 °C/34 mmHg (lit.)

Quality Level

100

solubility

alcohol: soluble 1g in 300ml, boiling water: soluble 1g in 555ml, cold water: soluble 1g in 12,500ml, benzene: very slightly soluble, chloroform: very slightly soluble, ethyl acetate: very slightly soluble

density

1.625 g/mL at 25 °C (lit.)

functional group

nitro

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General description

Dinitrobenzene is commonly used in industrial explosives containing ammonium nitrate. 1,4-Dinitrobenzene forms negative molecular ion M-· by electron capture or charge exchange.

Application

1,4-Dinitrobenzene was used in a study to evaluate the ionization mechanism and solvent effect by novel atmospheric pressure photoionization mass spectrometry in negative ion mode for analysis of some compounds. 1,4-Dinitrobenzene can be used in synthesis of dyes and dye intermediates.

Preparation Note

One gram of 1,4-Dinitrobenzene dissolves in 12,500 ml cold water, 555 ml boiling water and 300 ml alcohol.

signalword

Danger

Hazard Classifications

Acute Tox. 1 Dermal - Acute Tox. 1 Inhalation - Acute Tox. 2 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - STOT RE 2

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 3

flash_point_f

302.0 °F - closed cup

flash_point_c

150 °C - closed cup

ppe

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

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
SDBB3067
STBF8844V
S58502V
S58502
07805DH

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Polymer sensors for nitroaromatic explosives detection.
Toal SJ and Trogler WC.
Journal of Materials Chemistry, 16(28), 2871-2883 (2006)
Tiina J Kauppila et al.
Journal of the American Society for Mass Spectrometry, 15(2), 203-211 (2004-02-10)
The ionization mechanism in the novel atmospheric pressure photoionization mass spectrometry (APPI-MS) in negative ion mode was studied thoroughly by the analysis of seven compounds in 17 solvent systems. The compounds possessed either gas-phase acidity or positive electron affinity, whereas
M Elena Hernández-Flores et al.
Steroids, 149, 108420-108420 (2019-06-04)
β-Sitosteryl (S)-ibuprofenate (2), stigmasteryl (S)-ibuprofenate (3), ergosteryl (S)-ibuprofenate (4), and cholesteryl (S)-ibuprofenate (5) were prepared in 70-75% yields by Steglich esterification and were characterized by 1D and 2D NMR, as well as by MS. The new esters were evaluated in
Methemoglobinemia due to occupational exposure to dinitrobenzene--Ohio, 1986.
MMWR. Morbidity and mortality weekly report, 37(22), 353-355 (1988-06-10)
N Kessler et al.
FASEB journal : official publication of the Federation of American Societies for Experimental Biology, 10(12), 1435-1442 (1996-10-01)
Monoclonal antibodies have been elicited and selected after injection of crystals of 1,4-dinitrobenzene (1,4-DNB) and cholesterol monohydrate in mice. The reactivity of some of these antibodies to 1,4-DNB crystals, cholesterol monohydrate crystals, and other solid substrates has been characterized. Two
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