2,7-Dinitrofluorene - ≥98% , CAS No.5405-53-8

CAS: 5405-53-8 Cat. No.: D124045 Fórmula: C₁₃H₈N₂O₄ Peso molecular: 256.22 Beilstein Registry Number: 2057852 Número EC: 226-457-8

GRADE & PURITY ≥98%

Synonyms

2,7-DINITROFLUORENE | 9H-Fluorene,7-dinitro- | Fluorene, 2,7-dinitro- | 4-05-00-02153 (Beilstein Handbook Reference) | Fluorene,7-dinitro- | UNII-D67MT7ZUY3 | STK367081 | D0834 | Q-101168 | 2,7-dinitrofluoren | AKOS005443889 | 2,7-Dinitro-9H-fluorene | AC

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

2,7-DINITROFLUORENE | 9H-Fluorene,7-dinitro- | Fluorene, 2,7-dinitro- | 4-05-00-02153 (Beilstein Handbook Reference) | Fluorene,7-dinitro- | UNII-D67MT7ZUY3 | STK367081 | D0834 | Q-101168 | 2,7-dinitrofluoren | AKOS005443889 | 2,7-Dinitro-9H-fluorene | AC

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504753038
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753038
• Sonrisas canónicas: C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 2,7-dinitro-9H-fluorene
• InChIKey: IHZCVUBSTYOFSJ-UHFFFAOYSA-N
• INCHI: 1S/C13H8N2O4/c16-14(17)10-1-3-12-8(6-10)5-9-7-11(15(18)19)2-4-13(9)12/h1-4,6-7H,5H2
• Isómeros SMILES: C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)[N+](=O)[O-]
• WGK Alemania: 3
• RTECS: LL7175000
• Peso molecular: 256.22
• Beilstein: 2057852
• Reaxy-Rn: 2057852
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2057852&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• 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: Fluorene - 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
• Descripción: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): >300°C
• Peso molecular: 256.209 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 256.048 Da
• Monoisotopic Mass: 256.048 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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

Referencias

1. Xian-xian Chen, Chao Li, Krishna Kumar Selvaraj, Qing-song Ji, Zhi-hong Fang, Shao-gui Yang, Shi-yin Li, Li-min Zhang, Huan He.  (2023)  Correlation analysis between the in vivo bioavailability and in vitro bioaccessibility of nitro PAHs in soil: Application of simplified FOREhST in vitro methods based on the Chinese pharmacopoeia.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:38008317] [10.1016/j.scitotenv.2023.168722]

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 5405-53-8, the molecular formula is C13H8N2O4, and the molecular weight is 256.22 g/mol. InChIKey IHZCVUBSTYOFSJ-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.