基本情報
- CAS
892-21-7- 標準SMILES
O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2- InChIKey
PIHGQKMEAMSUNA-UHFFFAOYSA-N- 分子式
- C16H9NO2
- 平均分子量
- 247.25 g/mol
- 単同位体質量
- 247.06332853
概要
3-Nitrofluoranthene is a nitronaphthalene.
名称と識別子
- 優先名称
- 3-Nitrofluoranthene
- IUPAC
- 3-nitrofluoranthene
- 現地名
- 3-ニトロフルオランテン
- 英語名
- 3-Nitrofluoranthene
- 分子式
- C16H9NO2
- 分子量
- 247.25
名称と別名
3-NITROFLUORANTHENE892-21-7Fluoranthene, 3-nitro-4-NitrofluorantheneR9796OQK2MDTXSID0074976NSC-57468RefChem:95033DTXCID6048674681-940-4CCRIS 20543-Nitro-fluoranthene
名称をさらに表示
3-ニトロフルオランテン3-ニトロフルオランテン標準品３ニトロフルオランテン3‐ニトロフルオランテン3‐ニトロフルオランテン標準品3-ニトロフルオランテン (100ΜG/ML トルエン溶液)3-ニトロフルオランテン, IN TOLUENE (100ΜG/ML)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
データベース識別子
- CAS
892-21-7- PubChem CID
- 13462
- DTXSID
DTXSID0074976- ChEMBL
CHEMBL350865- ChEBI
CHEBI:34345- UNII
- R9796OQK2M
- EC Number
- 681-940-4
- Nikkaji
- J551G
物性
構造計算による物性
- XLogP
- 4.7
- 極性表面積
- 45.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 377
実験および物理化学的性質
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Physical DescriptionGold solid; [Acros Organics MSDS]
物理化学的性質
- 融点
- 157 · 157-159 °C (lit.)
- 沸点
- 390.29 °C · 390.29°C (rough estimate)
- 比重(密度)
- 1.1699 · 1.1699 (rough estimate)
- 屈折率
- 1.53 · 1.5300 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 外見
- 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
- EPAの化学物質情報
- 3 · 3-Nitrofluoranthene (892-21-7)
化学的性質
化学的特性ORANGE POWDER
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
Hazards SummaryMay cause irritation; [Acros Organics MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and CategoriesMuta. 2 (100%)
毒性情報
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
安全データ
- wgk
- 3
- rtecs
- LL4750000
- hs_code
- 29042000
- safety_code
- 24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
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.
用途と製造
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]
応用分野
一般的な説明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.
調製方法
純化方法Recrystallise it from AcOH or EtOAc (yellow crystals) and/or sublime it at high vacuum. It is soluble in CH2Cl2, Me2CO or *C6H6, soluble in warm EtOH and very soluble in Et2O. [Kloetzel et al. J Am Chem Soc 78 1165 1956, Beilstein 5 III 2279.]
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