3-Nitrofluoranthene
Basic information
- CAS
892-21-7- Standard SMILES
O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2- InChIKey
PIHGQKMEAMSUNA-UHFFFAOYSA-N- Molecular formula
- C16H9NO2
- Average molar mass
- 247.25 g/mol
- Monoisotopic mass
- 247.06332853
Overview
3-Nitrofluoranthene is a nitronaphthalene.
Names & identifiers
- Preferred name
- 3-Nitrofluoranthene
- IUPAC
- 3-nitrofluoranthene
- English name
- 3-Nitrofluoranthene
- Molecular formula
- C16H9NO2
- Molecular weight
- 247.25
Names & synonyms
3-NITROFLUORANTHENE892-21-7Fluoranthene, 3-nitro-4-NitrofluorantheneR9796OQK2MDTXSID0074976NSC-57468RefChem:95033DTXCID6048674681-940-4CCRIS 20543-Nitro-fluoranthene
Show more names
3-nitro-fluoranthenTIMTEC-BB SBB0085753-Nitrofluoranthene,98%C20964700 3-Nitrofluoranthene3-NITROFLUORANTHENE, TECH., 90%3-Nitrofluoranthene in Cyclohexane
NITROFLUORANTHENE (purity)MFCD00085494NSC 57468BRN 2216474UNII-R9796OQK2Mbmse0007563-05-00-02279 (Beilstein Handbook Reference)BIDD:ER0660
Database identifiers
- CAS
892-21-7- PubChem CID
- 13462
- DTXSID
DTXSID0074976- ChEMBL
CHEMBL350865- ChEBI
CHEBI:34345- UNII
- R9796OQK2M
- EC Number
- 681-940-4
- Nikkaji
- J551G
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 377
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Physical DescriptionGold solid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 157 · 157-159 °C (lit.)
- Boiling point
- 390.29 °C · 390.29°C (rough estimate)
- Density
- 1.1699 · 1.1699 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- 2 · 2-8°C
- form
- powder
- BRN
- 2216474 · 2216474
- Henry's Law Constant
- 1.1 · 1.1×102 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- 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
- InChIKey
- PIHGQKMEAMSUNA-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc2-c3ccccc3-c4cccc1c24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummaryMay cause irritation; [Acros Organics MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and CategoriesMuta. 2 (100%)
Toxicology
Carcinogen Classification
3-Nitrofluoranthene
Group 3: Not classifiable as to its carcinogenicity to humans
Volume 33: (1984) Polynuclear Aromatic Compounds, Part 2: Carbon Blacks, Mineral Oils and Some Nitroarenes
1987
1987
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- LL4750000
- hs_code
- 29042000
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
Uses & manufacturing
Uses
Present in particulate matter in diesel exhaust and in urban air; [IARC] Produced directly or indirectly from incomplete combustion; NitroPAHs are formed from PAHs through nitration during combustion (i.e. diesel exhaust) or in the atmosphere; [INCHEM EHC]
Applications
Uses3-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.
General Description3-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.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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