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

CAS: 892-21-7 Cat. No.: N477038 Molecular Weight: 247.25 Beilstein Registry Number: 2216474 EC Number: 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

Overview

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

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

Specifications & Purity

technical grade, ≥90%

Storage

Room temperature

Grade

Technical grade

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 504752452
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752452
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]
• Molecular Weight: 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
    • Class Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 157-159℃ (lit.)
• Molecular Weight: 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