5-Nitroacenaphthene - ≥85% , CAS No.602-87-9

CAS: 602-87-9 Cat. No.: N113320 Summenformel: C₁₂H₉NO₂ Molekulargewicht: 199.21 Beilstein Registry Number: 5(4)1840 EG-Nummer: 210-025-0

GRADE & PURITY ≥85%

Synonyms

DTXSID3020960 | NCI-C01967 | 5-Nitroacenaphthene, 85% | 5-Nan | 5-NITROACENAPHTHENE | 5-Nitro-acenaphthene | Acenaphthene, 5-nitro- | VS-12631 | 1,2-Dihydro-5-nitroacenaphthylene | 5-NITROACENAPHTHENE [IARC] | AC-4959 | 5-NITROACENAPHTHENE (CONTAINS 3-NIT

Storage

Room temperature

Shipped In

FedEx DG Service

Übersicht

A polycyclic aromatic hydrocarbon commonly used as an intermediate.
A polyaromatic organic compound.

Specifications

Synonyme

DTXSID3020960 | NCI-C01967 | 5-Nitroacenaphthene, 85% | 5-Nan | 5-NITROACENAPHTHENE | 5-Nitro-acenaphthene | Acenaphthene, 5-nitro- | VS-12631 | 1,2-Dihydro-5-nitroacenaphthylene | 5-NITROACENAPHTHENE [IARC] | AC-4959 | 5-NITROACENAPHTHENE (CONTAINS 3-NIT

Spezifikationen & Reinheit

≥85%

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥85%

Namen und Kennungen

• Pubchem Sid: 488181426
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181426
• Kanonisches Lächeln: C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-]
• IUPAC Name: 5-nitro-1,2-dihydroacenaphthylene
• InChIKey: CUARLQDWYSRQDF-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
• Isomere SMILES: C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-]
• WGK Deutschland: 3
• RTECS: AB1060000
• UN-Nummer: 2811
• Verpackungsgruppe: I
• Molekulargewicht: 199.21
• Beilstein: 5(4)1840
• Reaxy-Rn: 1876864
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876864&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• 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 homopolycyclic compounds
• Substituents: 1-nitronaphthalene - 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 homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• External Descriptors: nitronaphthalene

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

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Lymphoblastoid cell (5959 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Salmonella typhimurium (15756 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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lef Anthrax lethal factor (7585 Activities)

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (0.91 mg/l at 25 °C), ethanol, ethyl ether, and ligroin.
• Schmelzpunkt (°C): 101.5-102.5°C
• Molekulargewicht: 199.200 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 199.063 Da
• Monoisotopic Mass: 199.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 273.000
• 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

Referenzen

1. Qingwen Tao, Pu Ma, Beining Chen, Xiaolei Qu, Heyun Fu.  (2024)  Hierarchically spherical assembly of carbon nanorods derived from metal-organic framework as solid-phase microextraction coating for nitrated polycyclic aromatic hydrocarbon analysis.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39255650] [10.1016/j.chroma.2024.465352]

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥85% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 602-87-9, the molecular formula is C12H9NO2, and the molecular weight is 199.21 g/mol. InChIKey CUARLQDWYSRQDF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.