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2,4,7-トリニトロ-9-フルオレノン (約20% 水湿潤品)

2,4,7-Trinitrofluoren-9-one

HCID 8521
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
129-79-3
標準SMILES
O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIKey
VHQGURIJMFPBKS-UHFFFAOYSA-N
分子式
C13H5N3O7
平均分子量
315.19 g/mol
単同位体質量
315.01274951

概要

2,4,7-trinitrofluoren-9-one appears as pale yellow needles (from acetic acid or benzene) or yellow powder. (NTP, 1992)

名称と識別子

優先名称
2,4,7-Trinitrofluoren-9-one
IUPAC
2,4,7-trinitrofluoren-9-one
現地名
2,4,7-トリニトロ-9-フルオレノン (約20% 水湿潤品)
英語名
2,4,7-Trinitro-9-fluorenone
分子式
C13H5N3O7
分子量
315.19

名称と別名

2,4,7-Trinitrofluoren-9-one2,4,7-TRINITRO-9H-FLUOREN-9-ONE129-79-32,4,7-TrinitrofluorenoneTNF (ketone)2,4,7-Trinitro-9-fluorenone2,4,7-TrinitrofluoroneFluoren-9-one, 2,4,7-trinitro-B2290YT0WBNSC-12367DTXSID1026245RefChem:82196
名称をさらに表示
2,4,7-トリニトロ-9-フルオレノン (約20% 水湿潤品)2,4,7-トリニトロ-9H-フルオレン-9-オン2,4,7-トリニトロ-9-フルオレノン2,5,7-トリニトロ-9H-フルオレン-9-オン2,4,7-トリニトロフルオレン-9-オン2,4,7-トリニトロ-9-フルオレノン標準液2,4,7-トリニトロ-9-フルオレノン (約20%水湿潤品)2,4,7‐トリニトロ‐9‐フルオレノン標準液2,4,7-トリニトロ-9-フルオレン (100ΜG/ML トルエン溶液)腫瘍壊死因子-Α マウス由来2,4,7-トリニトロ-9-オキソ-9H-フルオレン2,4,7-トリニトロフルオレノンmTNF-αtnf(ketone)TRINITROFLUORENONELABOTEST-BB LT006453702,4,7-Trinirofluorenone2,4,7-Trinitrofluoren-9-one2,4,7-trinitro-fluoren-9-on
DTXCID206245204-965-09H-Fluoren-9-one, 2,4,7-trinitro-TNFCCRIS 1298C13H5N3O7HSDB 5408EINECS 204-965-0

物性

構造計算による物性

XLogP
2.4
極性表面積
155 Ų
水素結合供与体数
0
水素結合受容体数
7
回転可能結合数
0
重原子数
23
形式電荷
0
複雑度
563

実験および物理化学的性質

PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
SpringerMaterials PropertiesAngular frequency
LogP2.42
Color/FormPALE YELLOW NEEDLES FROM ACETIC ACID OR BENZENE
Solubility · 2 件

less than 1 mg/mL at 64 °F (NTP, 1992)

SLIGHTLY SOL IN WATER; VERY SOL IN ACETONE, BENZENE, CHLOROFORM

Melting Point · 2 件

348 °F (NTP, 1992)

175.2-176 °C

Vapor Pressure1.1e-10 mmHg (NTP, 1992)
Physical Description · 2 件

2,4,7-trinitrofluoren-9-one appears as pale yellow needles (from acetic acid or benzene) or yellow powder. (NTP, 1992)

Pale yellow solid; [Hawley] Yellow powder; [MSDSonline]

物理化学的性質

融点
176 · 176-178°C
沸点
454.77 °C · 454.77°C (rough estimate)

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 · 4 件

Danger

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelExplosive 1.1D
Fire HazardsLiterature sources indicate that this compound is flammable. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include eye and skin irritation.
Hazards SummaryCarcinogenicity in man cannot be assessed conclusively because of insufficient data (Group 3B); [MAK] A skin and eye irritant; [Hawley] A severe eye irritant; [MSDSonline] See 1-Nitropyrene. See Trinitrofluorenone.
Reactive GroupKetones
Special ReportsDHHS/NTP; NTP Technical Rpt on Toxicity Studies of Trinitrofluorenone Admin by Dermal Application and Dosed Feed to F344/N Rats and B6C3F1 Mice NTP Tox 13 (1992)
Reactivity Profile · 1 件

Literature sources indicate that this compound is flammable. (NTP, 1992). Aromatic nitrates range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction.

化学と産業

用途と製造

Uses · 2 件

Used in photocopiers; [Merck Index]

FORMS CHARGE-TRANSFER COMPLEXES WITH AROMATIC HYDROCARBONS & AMINES

Methods of Manufacturing...FROM NITRATION OF FLUORENONE: SCHMIDT, BAUER, BER 38, 3758 (1905); ORCHIN ET AL, J AM CHEM SOC 69, 1225 (1947); BY NITRATION OF 2,5-DINITROFLUORENONE: RAY, FRANCIS, J ORG CHEM 8, 58 (1943).
General Manufacturing Information9H-Fluoren-9-one, 2,4,7-trinitro-: INACTIVE
応用分野 · 2 件

使用Tumor Necrosis Factor-α from mouse, a potent proinflammatory cytokine has been used:to activate MS1 endothelium cellsto induce lipolysis in adipocytesto study its effect on liganded and unliganded glucocorticoid receptor (GR) in interleukin (IL)-6 and IL-8 gene regulation

一般的な説明Pale yellow needles (from acetic acid or benzene) or yellow powder.

調製方法

純化方法Crystallise it from nitric acid/water (3:1), wash it with water and dry it under vacuum over P2O5, or recrystallise it from dry *benzene. [Beilstein 7 II 410, 7 III 2348, 7 IV 1638.]

関連反応

1 件
反応記録を作成
HRID 1283716 の反応式
HRID 1283716反応物としてuspto-grants-1976_08

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート

データベース識別子

CAS
129-79-3
PubChem CID
8521
DTXSID
DTXSID1026245
ChEMBL
CHEMBL164435
UNII
B2290YT0WB
EC Number
204-965-0
Nikkaji
J5.428C
比重(密度)
1.5148 · 1.5148 (rough estimate)
屈折率
1.56 · 1.5600 (estimate)
貯蔵温度
-20 °C · -20°C
外見
粉
色
白い
由来生物
rat
水溶解度
water: soluble
CAS データベース
129 · 129-79-3(CAS DataBase Reference)
EPAの化学物質情報
2 · 2,4,7-Trinitrofluoren-9-one (129-79-3)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesEye Irrit. 2 (100%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]:
Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Ongoing Test Status · 1 件

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=129-79-3]

Non-Human Toxicity Excerpts · 3 件

2,4,7-TRINITRO-9-FLUORENONE INDUCED BOTH FRAMESHIFT MUTATIONS & BASE-PAIR SUBSTITUTIONS IN SALMONELLA TYPHIMURIUM STRAINS TA100, TA98, TA1537 & TA1538. COMPARISONS OF MUTAGENIC POTENCY SUGGEST IMPORTANCE OF CARBONYL GROUP SUBSTITUTED AT THE CARBON-9 POSITION OF MUTAGENIC DERIV.

NITRATED DERIVATIVES OF FLUORENE ARE POTENT FRAMESHIFT-TYPE MUTAGENS. REDN OF NITRO FUNCTION IS REQUIRED FOR EXPRESSION OF MUTAGENICITY. HYDROXYLAMINES ARE PRESUMED KEY INTERMEDIATES, WHICH FOLLOWING ESTERIFICATION TO ELECTROPHILS ARE CAPABLE OF FORMING ADDUCTS WITH CELLULAR DNA.

2,4,7-TRINITRO-9H-FLUOREN-9-ONE IS MUTAGENIC IN SALMONELLA TYPHIMURIUM/MICROSOMAL ASSAY WITH & WITHOUT S9 METABOLISM. IT IS PRIMARILY A FRAMESHIFT MUTAGEN. IT IS ALSO MUTAGENIC IN MOUSE LYMPHOMA ASSAY & CHINESE HAMSTER OVARY CELLS.

Toxicity DataLC (mice) > 3,500 mg/m3/6h

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 0387
毒性
LD50 oral in rat: 9910mg/kg
PRTR法
1-300
risk_code
23/24/25-33
安衛法
有機溶剤中毒予防規則:第2種有機溶剤,57,57-2
消防法
危-5-II
safety_code
9-16-36/37/39
hazard_class
1.1D
ストレージクラス
10 - Combustible liquids
有毒物質データの
129-79-3(Hazardous Substances Data)