化工社化工社 化学情報印刷レポート · 研究参考用
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 (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
識別子と物理属性
| CAS No. | 129-79-3 |
|---|---|
| 分子式 | C13H5N3O7 |
| 平均分子量 | 315.19 g/mol |
| 単同位体質量 | 315.01274951 g/mol |
| SMILES | O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] |
| InChIKey | VHQGURIJMFPBKS-UHFFFAOYSA-N |
| PubChem CID | 8521 |
| ChEMBL | CHEMBL164435 |
| EC No. | 204-965-0 |
| DTXSID | DTXSID1026245 |
| 現地名 | 2,4,7-トリニトロ-9-フルオレノン (約20% 水湿潤品) |
化学・物理的性質
| XLogP | 2.4 |
|---|---|
| 極性表面積 | 155 |
| 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 |
| Polymers | Other Classes -> Polycyclic Aromatic Hydrocarbons |
| SpringerMaterials Properties | Angular frequency |
| LogP（分配係数） | 2.42 |
| Color/Form | PALE YELLOW NEEDLES FROM ACETIC ACID OR BENZENE |
| 溶解度 | less than 1 mg/mL at 64 °F (NTP, 1992)SLIGHTLY SOL IN WATERVERY SOL IN ACETONE, BENZENE, CHLOROFORMwater: soluble |
| 融点 | 348 °F (NTP, 1992)175.2-176 °C176-178°C |
| 蒸気圧 | 1.1e-10 mmHg (NTP, 1992) |
| Physical Description | 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] |
| 沸点 | 454.77°C (rough estimate) |
| 密度 | 1.5148 (rough estimate) |
| 屈折率 | 1.5600 (estimate) |
| 貯蔵条件 | -20°C |
| 外観・状態 | 粉 |
| 色 | 白い |
| 由来生物 | rat |
| CAS データベース | 129-79-3(CAS DataBase Reference) |
| EPAの化学物質情報 | 2,4,7-Trinitrofluoren-9-one (129-79-3) |
安全性と法規制
| GHS 分類 | DangerH319 (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. |
|---|---|
| 規制情報 | The 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.) |
| 輸送ラベル（DOT） | Explosive 1.1D |
| 火災危険 | Literature sources indicate that this compound is flammable. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound may include eye and skin irritation. |
| 有害性の概要 | Carcinogenicity 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. |
| 反応性グループ | Ketones |
| Special Reports | DHHS/NTPNTP 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 | 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. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| 消火 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | 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. |
| 非火災時の漏出対応 | 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 Evacuation | Excerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]: |
| Personal Protective Equipment (PPE) | 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) |
| Ongoing Test Status | 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 | 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 Data | LC (mice) > 3,500 mg/m3/6h |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 0387 |
| 毒性 | LD50 oral in rat: 9910mg/kg |
| PRTR法 | 1-300 |
| 危険文句（R） | 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 |
| 安全措置（S） | 9-16-36/37/39 |
| 危険等級 | 1.1D |
| 貯蔵分類 | 10 - Combustible liquids |
| 有害物質データ | 129-79-3(Hazardous Substances Data) |
用途
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.
製法・合成法
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.]