Home Nitro Compounds 100-25-4
100-25-4,MFCD00007314
Catalog No.:AA00002T
100-25-4 | 1,4-Dinitrobenzene
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1g
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5g
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25g
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100g
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  • Technical Information
  • Properties
  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA00002T
Chemical Name:
1,4-Dinitrobenzene
CAS Number:
100-25-4
Molecular Formula:
C6H4N2O4
Molecular Weight:
168.1070
MDL Number:
MFCD00007314
IUPAC Name:
1,4-dinitrobenzene
InChI:
InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChI Key:
FYFDQJRXFWGIBS-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-]
EC Number:
202-833-7
UNII:
784Q9O56S9
NSC Number:
3809
RTECS Number:
CZ7525000
Properties
Computed Properties
 
Complexity:
165  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.017g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.108g/mol
Monoisotopic Mass:
168.017g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  

Synonyms
 
1,4-dinitrobenzene 
p-dinitrobenzene 
CCRIS 3092 
UNII-784Q9O56S9 
1,4-Dinitro-benzene 
HSDB 4485 
NSC 3809 
EINECS 202-833-7 
1,4-Dinitrobenzene, 98% 
CHEBI:51398 
FYFDQJRXFWGIBS-UHFFFAOYSA-N 
MFCD00007314 
1,4-Dinitrobenzene 
784Q9O56S9 
1,4-Dinitrobenzene, analytical standard 
para-Dinitrobenzene 
Dintrobenzenes 
2,5-Dinitrobenzenide 
AC1L1OVS 
AC1Q1XFE 
AC1Q5AQB 
WLN: WNR DNW 
ACMC-1BQ9D 
100-25-4 
DSSTox_CID_1836 
DSSTox_GSID_21836 
SCHEMBL22567 
ghl.PD_Mitscher_leg0.912 
CHEMBL349400 
DTXSID0021836 
CTK0H5410 
NSC3809 
KS-00000X7M 
NSC-3809 
P-DINITROBENZENE 
ZINC3875684 
Tox21_303785 
ANW-14197 
BBL100125 
STK370411 
AKOS003632345 
MCULE-3128989063 
p-Dinitrobenzene [UN1597] [Poison] 
TRA0023177 
NCGC00164028-01 
Benzene, 1,4-dinitro- 
NCGC00357075-01 
p-Dinitrobenzene [UN1597] [Poison] 
AN-24548 
AS-14988 
CAS-100-25-4 
D300 
LS-29909 
N486 
RT-004682 
D0819 
Benzene, p-dinitro- 
FT-0631524 
1,4-Dinitrobenzene 10 microg/mL in Methanol 
A800079 
I01-1974 
J-000072 
UNII-1PRF48770M component FYFDQJRXFWGIBS-UHFFFAOYSA-N 
InChI=1/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4 
1,4-Dinitrobenceno 
Benzene,4-dinitro- 
Dinitrobenzne (para-) 
Dithane A-4 
Dinitrobenzene, all isomers 
Benceno, 1,4-dinitro- 
C6H4N2O4 
CID7492 
UN1597 
KST-1A9840 
C6-H4-N2-O4 
AR-1B7839 
Dinitrobenzene (all isomers) (para) 
ZINC03875684 
Dinitrobenzene, p- 
UN 1597 
C053052 
111640-10-9 
DNB 
Dinitrobenzene, para- 
Literature

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Journal: Acta crystallographica. Section E, Structure reports online 20120701

Title: Comment on: 'Comparative vibrational analysis of 1,2-dinitrobenzene and 1-fluoro-3-nitrobenzene' by S Ramalingam, S. Periandy et al. [Spectrochim. Acta A 84 (2011) 86-98].

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120601

Title: Preparation of SRN1-type coupling adducts from aliphatic gem-dinitro compounds in ionic liquids.

Journal: Molecules (Basel, Switzerland) 20120425

Title: Natural flavonoids interact with dinitrobenzene system in aprotic media: an electrochemical probing.

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Journal: Environmental science & technology 20120103

Title: Ursodeoxycholic acid prevents selenite-induced oxidative stress and alleviates cataract formation: In vitro and in vivo studies.

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Title: Synthesis, evaluation and application of polycyclic fluorescent analogues as N-methyl-D-aspartate receptor and voltage gated calcium channel ligands.

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Journal: Journal of hazardous materials 20110415

Title: Effect of ortho substitution on the charge localization of dinitrobenzene radical anions.

Journal: The journal of physical chemistry. A 20110414

Title: Probing the specific sorption sites on montmorillonite using nitroaromatic compounds and hexafluorobenzene.

Journal: Environmental science & technology 20110315

Title: Atomic force microscopy of isolated mitochondria.

Journal: Methods in molecular biology (Clifton, N.J.) 20110101

Title: The human N-alpha-acetyltransferase 40 (hNaa40p/hNatD) is conserved from yeast and N-terminally acetylates histones H2A and H4.

Journal: PloS one 20110101

Title: Toll-like receptor activation by helminths or helminth products to alleviate inflammatory bowel disease.

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Title: Laser chemosensor with rapid responsivity and inherent memory based on a polymer of intrinsic microporosity.

Journal: Sensors (Basel, Switzerland) 20110101

Title: Metastable anions of dinitrobenzene: resonances for electron attachment and kinetic energy release.

Journal: The Journal of chemical physics 20101228

Title: Fluorescent polymer sensor array for detection and discrimination of explosives in water.

Journal: Analytical chemistry 20101201

Title: Toxicant-induced leakage of germ cell-specific proteins from seminiferous tubules in the rat: relationship to blood-testis barrier integrity and prospects for biomonitoring.

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Journal: Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases 20100301

Title: Steroid assays in paediatric endocrinology.

Journal: Journal of clinical research in pediatric endocrinology 20100301

Title: Impact of enteral nutrition on nitrogen balance in patients of trauma.

Journal: Journal of emergencies, trauma, and shock 20100101

Title: 1-[2-(2,4-Dinitro-benzyl-ideneamino)phen-yl]-3-phenyl-thio-urea.

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Title: Triethyl-ammonium 2,4-dinitro-phenyl-barbiturate.

Journal: Acta crystallographica. Section E, Structure reports online 20091001

Title: Efficacy of intracolonic administration of low-molecular-weight heparin CB-01-05, compared to other low-molecular-weight heparins and unfractionated heparin, in experimentally induced colitis in rat.

Journal: Digestive diseases and sciences 20081201

Title: A single molecule rectifier with strong push-pull coupling.

Journal: The Journal of chemical physics 20081128

Title: Imaging of EGFR and EGFR tyrosine kinase overexpression in tumors by nuclear medicine modalities.

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Title: 2,4-Dichloro-benzaldehyde 2,4-dinitro-phenyl-hydrazone.

Journal: Acta crystallographica. Section E, Structure reports online 20080801

Title: Temperature tunability of size in CdS nanoparticles and size dependent photocatalytic degradation of nitroaromatics.

Journal: Journal of colloid and interface science 20080601

Title: Discrimination of nitroaromatics and explosives mimics by a fluorescent Zn(salicylaldimine) sensor array.

Journal: Journal of the American Chemical Society 20080423

Title: Metastable dissociation of anions formed by electron attachment.

Journal: Chemphyschem : a European journal of chemical physics and physical chemistry 20080314

Title: Vascularization of the dorsal root ganglia and peripheral nerve of the mouse: implications for chemical-induced peripheral sensory neuropathies.

Journal: Molecular pain 20080101

Title: Worms and the treatment of inflammatory bowel disease: are molecules the answer?

Journal: Clinical & developmental immunology 20080101

Title: The partitioning of PAHs to egg phospholipids facilitated by copper and proton binding via cation-pi interactions.

Journal: Environmental science & technology 20071215

Title: Comparison of benzene, nitrobenzene, and dinitrobenzene 2-arylsulfenylpyrroles.

Journal: The Journal of organic chemistry 20070914

Title: Pi-Pi complexation of bupivacaine and analogues with aromatic receptors: implications for overdose remediation.

Journal: International journal of nanomedicine 20070901

Title: Transport mechanisms for the uptake of organic compounds by rice (Oryza sativa) roots.

Journal: Environmental pollution (Barking, Essex : 1987) 20070701

Title: Time dependence in mixture toxicity with soft electrophiles: 1. Combined effects of selected SN2- and SNAr-reactive agents with a nonpolar narcotic.

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Title: Syntheses of aporphine and homoaporphine alkaloids by intramolecular ortho-arylation of phenols with aryl halides via SRN1 reactions in liquid ammonia.

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Title: Transition state model and mechanism of nucleophilic aromatic substitution reactions catalyzed by human glutathione S-transferase M1a-1a.

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Title: Interactions of nitroaromatic compounds with the mammalian selenoprotein thioredoxin reductase and the relation to induction of apoptosis in human cancer cells.

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Title: PABA/NO as an anticancer lead: analogue synthesis, structure revision, solution chemistry, reactivity toward glutathione, and in vitro activity.

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Title: The Elbs and Boyland-Sims peroxydisulfate oxidations.

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Title: Intermolecular electron-transfer mechanisms via quantitative structures and ion-pair equilibria for self-exchange of anionic (dinitrobenzenide) donors.

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Title: 'Separated' versus 'contact' ion-pair structures in solution from their crystalline states: dynamic effects on dinitrobenzenide as a mixed-valence anion.

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