GRADE & PURITY ≥98%

Synonyms

1,2-Dichloro-4,5-dinitrobenzene|6306-39-4|4,5-Dichloro-1,2-dinitrobenzene|Parazol|Benzene, 1,2-dichloro-4,5-dinitro-|1,2-DICHLORO-4,5-DINITRO-BENZENE|E5112AA0T0|NSC-22945|NSC 22945|BRN 2460868|UNII-E5112AA0T0|AI3-19504|4,2-dinitrobenzene|MFCD00010865|1,2d

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 2-Dichloro-4, 5-dinitrobenzene | 6306-39-4 | 4, 5-Dichloro-1, 2-dinitrobenzene | Parazol | Benzene, 1, 2-dichloro-4, 5-dinitro- | 1, 2-DICHLORO-4, 5-DINITRO-BENZENE | E5112AA0T0 | NSC-22945 | NSC 22945 | BRN 2460868 | UNII-E5112AA0T0 | AI3-19504 | 4, 2-dinitrobenzene | MFCD00010865 | 1, 2d

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185882
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185882
• Canonical Smiles: C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1,2-dichloro-4,5-dinitrobenzene
• InChIKey: IGSAVPVCQHAPSM-UHFFFAOYSA-N
• INCHI: 1S/C6H2Cl2N2O4/c7-3-1-5(9(11)12)6(10(13)14)2-4(3)8/h1-2H
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])[N+](=O)[O-]
• Molecular Weight: 237
• Reaxy-Rn: 2460868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2460868&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dichlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SN12C (47755 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCT-116 (91556 Activities)

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Hs-578T (29457 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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LOX IMVI (44321 Activities)

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HOP-62 (47048 Activities)

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MDA-MB-435 (38290 Activities)

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Malme-3M (44254 Activities)

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MDA-MB-231 (73002 Activities)

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SNB-75 (44215 Activities)

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NCI-H226 (44470 Activities)

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NCI-H23 (49055 Activities)

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NCI-H522 (44358 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 105-107 ºC
• Molecular Weight: 236.990 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 235.939 Da
• Monoisotopic Mass: 235.939 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1