m-Dinitrobenzene - ≥99%(HPLC), for HPLC derivatization, for the detection of steroids , CAS No.99-65-0

CAS: 99-65-0 Cat. No.: D108543 Formula: C₆H₄N₂O₄ Molecular Weight: 168.11 Beilstein Registry Number: 1105654 EC Number: 202-776-8

GRADE & PURITY ≥99%(HPLC), for HPLC derivatization, for the detection of steroids

Synonyms

D87507 | 1,3-Dinitrobenzene, 97% anhydrous basis | 1,3 Dinitrobenzene | 1,3-Dinitrobenzene 10 microg/mL in Methanol | NSC 7189 | CCRIS 1802 | 1,3-Dinitrobenzene | 1,3-Dinitro-benzene | 1,3-DINITROBENZENE [HSDB] | EN300-19976 | ghl.PD_Mitscher_leg0.916 | C

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

D87507 | 1,3-Dinitrobenzene, 97% anhydrous basis | 1,3 Dinitrobenzene | 1,3-Dinitrobenzene 10 microg/mL in Methanol | NSC 7189 | CCRIS 1802 | 1,3-Dinitrobenzene | 1,3-Dinitro-benzene | 1,3-DINITROBENZENE [HSDB] | EN300-19976 | ghl.PD_Mitscher_leg0.916 | C

Specifications & Purity

≥99%(HPLC), for HPLC derivatization, for the detection of steroids

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 508817017
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508817017
• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1,3-dinitrobenzene
• InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N
• INCHI: 1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
• WGK Germany: 2
• RTECS: CZ7350000
• UN Number: 1597
• Packing Group: II
• Molecular Weight: 168.11
• Beilstein: 1105654
• Reaxy-Rn: 1105654
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1105654&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 Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 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 - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen 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: a small molecule

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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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Lymphoblastoid cell (5959 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Flash Point(°F): 302 °F
• Flash Point(°C): 150 °C
• Boil Point(°C): 291°C
• Melt Point(°C): 89°C
• Molecular Weight: 168.110 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 168.017 Da
• Monoisotopic Mass: 168.017 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 175.000
• 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