3-Nitrofluoranthene - technical grade, ≥90% , CAS No.892-21-7

CAS: 892-21-7 Cat. No.: N477038 Formule: C₁₆H₉NO₂ Poids moléculaire: 247.25 Beilstein Registry Number: 2216474 Numéro CE: 681-940-4

GRADE & PURITY Technical grade, ≥90%

Synonyms

BIDD:ER0660 | Fluoranthene, 3-nitro- | Q27116002 | NSC 57468 | bmse000756 | CCRIS 2054 | NITROFLUORANTHENE (purity) | BRN 2216474 | NSC57468 | NSC-57468 | 4-Hydroxy-4'-monochlorobiphenyl | DTXSID0074976 | SCHEMBL2771142 | 3-Nitrofluoranthene, BCR(R) certi

Storage

Room temperature

Vue d’ensemble

Description

3-Nitrofluoranthene (3-NFA) is a nitro-polycyclic aromatic hydrocarbon (nitro-PAH). It is an air pollutant present in diesel exhaust and also in some xerographic toners and copies. Vibrational spectra of 3-NFA has been analyzed by FT-IR and density functional theory calculations. Detection of 3-NFA in suspended particulate matter has been reported by liquid chromatography with fluorescence detection. Carcinogenicity of 3-nitrofluoranthene in male F344/DuCrj rats has been studied. Voltammetric determination of 3-nitrofluoranthene in mixed methanol-water solutions by differential pulse voltammetry (DPV) at boron doped diamond thin-film electrode (BDDE) has been described. Analysis of 3-nitrofluoranthene, by HPLC separation and with electrochemiluminescence detection (ECL) has been reported.

Specifications

Synonymes

BIDD:ER0660 | Fluoranthene, 3-nitro- | Q27116002 | NSC 57468 | bmse000756 | CCRIS 2054 | NITROFLUORANTHENE (purity) | BRN 2216474 | NSC57468 | NSC-57468 | 4-Hydroxy-4'-monochlorobiphenyl | DTXSID0074976 | SCHEMBL2771142 | 3-Nitrofluoranthene, BCR(R) certi

Spécifications et pureté

technical grade, ≥90%

Conditions de stockage de stockage

Room temperature

Grade

Qualité technique

Pureté

≥90%

Noms et identifiants

Pubchem Sid

504752452

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752452

Sourires canoniques

C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]

IUPAC Name

3-nitrofluoranthene

InChIKey

PIHGQKMEAMSUNA-UHFFFAOYSA-N

INCHI

1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H

Isomères SMILES

C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]

Poids moléculaire

247.25

Beilstein

2216474

Reaxy-Rn

2216474

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2216474&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°F): Not applicable
• Point d'éclair (°C): Not applicable
• Point de fusion (°C): 157-159℃ (lit.)
• Poids moléculaire: 247.250 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 247.063 Da
• Monoisotopic Mass: 247.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 377.000
• 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