化工社化工社 化学情報印刷レポート · 研究参考用
3-アミノベンゾトリフルオリド
3-アミノベンゾトリフルオリド · 3-(トリフルオロメチル)フェニルアミン · 3-(トリフルオロメチル)ベンゼンアミン · 3-(トリフルオロメチル)アニリン · α,α,α-トリフルオロ-m-トルイジン · m-アミノベンゾトリフルオリド · m-トリフルオロメチルアニリン · m-アミノベンザールフルオリド
識別子と物理属性
| CAS No. | 98-16-8 |
|---|---|
| 分子式 | C7H6F3N |
| 平均分子量 | 161.12 g/mol |
| 単同位体質量 | 161.04523385 g/mol |
| SMILES | Nc1cccc(C(F)(F)F)c1 |
| InChIKey | VIUDTWATMPPKEL-UHFFFAOYSA-N |
| PubChem CID | 7375 |
| ChEMBL | CHEMBL1162293 |
| EC No. | 202-643-4 |
| DTXSID | DTXSID9024512 |
| 現地名 | 3-アミノベンゾトリフルオリド |
化学・物理的性質
| XLogP | 2.3 |
|---|---|
| 極性表面積 | 26 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 0 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 132 |
| 物質分類 | Nitrogen Compounds -> Amines, AromaticFlammable agents - 2nd degree |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 農薬 | Pesticide degradation product |
| LogP（分配係数） | 2.29 |
| 臭い | Fish-like |
| 密度 | 1.303 at 59.9 °F (EPA, 1998) - Denser than waterwill sink1.303 @25 °C1.29 g/mL at 25 °C(lit.) |
| Color/Form | COLORLESS TO YELLOW OILY LIQ |
| 溶解度 | Slightly soluble (NTP, 1992)SLIGHTLY SOL IN WATERSOL IN ALC, ETHER5g/L(20℃) |
| 引火点 | 185 °F (NTP, 1992) |
| 沸点 | 369.5 °F at 764 mmHg (EPA, 1998)187.5 °C @ 764 MM HG189 °C @760 [mm Hg]187 °C(lit.) |
| 融点 | 37 °F (EPA, 1998)3 °C5 °C |
| 蒸気密度 | 5.56 (EPA, 1998) - Heavier than airwill sink (Relative to Air) |
| 蒸気圧 | 0.3 mm Hg ( 20 °C) |
| 屈折率 | n20/D 1.480(lit.) |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 3.49(at 25℃) |
| 比重 | 1.290 |
| 色 | クリアライトイエロー |
| BRN | 387672 |
| ヘンリー定数 | 3.9×10-1 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| InChI | 1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 |
| InChIKey | VIUDTWATMPPKEL-UHFFFAOYSA-N |
| SMILES | Nc1cccc(c1)C(F)(F)F |
| LogP（分配係数） | 2.09-2.16 at 25-30℃ and pH5.9 |
| 表面張力 | 64.5mN/m at 1g/L and 22.2℃ |
| CAS データベース | 98-16-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenamine, 3-(trifluoromethyl)-(98-16-8) |
| EPAの化学物質情報 | m-(Trifluoromethyl)aniline (98-16-8) |
化学的特性
Clear light yellow liquid
安全性と法規制
| GHS 分類 | DangerH302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 70 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzenamine, 3-(trifluoromethyl)-Commission Regulation (EC) No 33/2008SP - indicates a substance that is identified in a proposed Significant New Use Rule.Status: Active Update: 18-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/139333-Aminobenzotrifluoride: Does not have an individual approval but may be used under an appropriate group standardThe 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） | Poison |
| 火災危険 | This material may burn but does not ignite readily. Cylinder may explode in heat of fire. When heated to decomposition, it emits very toxic fumes of fluorides and nitrogen oxides. (EPA, 1998)· Combustible material: may burn but does not ignite readily. |
| 健康有害性 | Contact may cause burns to skin and eyes. May be poisonous if inhaled, swallowed or absorbed through the skin. (EPA, 1998)· TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death. |
| 有害性の概要 | A moderate eye irritantIn lethal-dose feeding studies, causes methemoglobinemia, somnolence, and fatty liver degeneration[RTECS] A corrosive chemical that could cause chemical pneumonitis after inhalationMethemoglobinemia reported in animal experimentsMonitor liver and kidney function after significant exposure[HSDB] May burn skin and eyes[CAMEO] An irritantCan be absorbed through skin[MSDSonline] |
| 輸送番号・ガイド（DOT） | 2948 153 |
| 反応性グループ | Fluorinated Organic Compounds |
| Reactivity Profile | 3-TRIFLUOROMETHYLANILINE is a trifluoromethyl- and amine-substituted aromatic compound. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. |
| DOT Emergency Guidelines | /GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form./GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Health: TOXICinhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution./GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Public Safety: CALL Emergency Response Telephone Number on Shipping Paper first. If Shipping Paper not available or no answer, refer to appropriate telephone number listed on the inside back cover. As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas./GUIDE 153: SUBSTANCES - TOXIC and/or CORROSIVE (Combustible)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLYit is not effective in spill situations where direct contact with the substance is possible.For more DOT Emergency Guidelines (Complete) data for M-(TRIFLUOROMETHYL)ANILINE (8 total), please visit the HSDB record page. |
| DOT Hazard Classification | 3-TrifluoromethylanilineUN2948Div 6.1 Poisonous materials (49 eCFR § 173.132)PG II: the degree of danger presented by the material is medium |
| Air and Water Reactions | Insoluble in water. |
| CERCLA 報告数量 | Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Benzenamine, 3-(trifluoromethyl)- is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500 lbs. |
| 消火 | Wear positive pressure breathing apparatus and special protective clothing. Move container from fire area if you can do so without risk. Fight fire from maximum distance. Dike fire control water for later disposaldo not scatter the material. |
| 漏出応急措置 | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| 応急処置 | Note: No information on specific clinical effects of exposure was available.General First Aid: |
| 暴露管理・個人防護 | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| 消火手順 | If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Extinguish fire using agent suitable for type of surrounding fire. (Material itself does not burn or burns with difficulty.) Use water in flooding quantities as fog. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide. Keep run off water out of sewers and water sources. |
| 非火災時の漏出対応 | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: |
| Preventive Measures | If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Do not use water.Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. Do not handle broken packages unless wearing appropriate personnal protective equipment. |
| Isolation and Evacuation | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:Immediate precautionary measure |
| Protective Action Criteria (PAC) | 0.40 [mg/m3]4.4 [mg/m3]19 [mg/m3] |
| Personal Protective Equipment (PPE) | For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998)Wear positive pressure self contained breathing apparatus. ... Wear appropriate chemical protective clothing. |
| Emergency Response Planning Guidelines | Small Fire |
| 有害作用 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Non-Human Toxicity Excerpts | WHEN ADDED TO FOOD OF LARVAL & IMAGO DROSOPHILA, M-TRIFLUOROMETHYLANILINE INCR INCIDENCE OF DOMINANT LETHAL MUTATIONS AMONG OFFSPRING & INCR PERCENTAGE OF UNFERTILIZED EGGS. |
| Toxicity Data | LC50 (rat) = 440 mg/m3/4h |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | 3-TrifluoromethylanilinePesticide degradation productAlso see CASRN 2164172Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | XU9180000 |
| 輸送番号（UN） | UN 2948 |
| 税関コード | 29214300 |
| 危険文句（R） | 36/37/38-33-23-21/22-26-24-22-20/21/22 |
| 化審法 | (3)-223 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi,T,T+,Xn |
| hazard_note | Toxic/Irritant |
| 安全措置（S） | 26-36-45-36/37/39-28A |
| 危険等級 | 6.1Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2 |
| 包装等級 | II |
| 貯蔵分類 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| 有害物質データ | 98-16-8(Hazardous Substances Data) |
用途
用途
有機合成原料。
用途
除草剤のフルオメツロンの合成における中間体である。トリフルオロトルエンのニトロ化および還元により3-(トリフルオロメチル)アニリンを得る。その後、尿素基に変換されフルオメツロンとなる。
一般的な説明
A colorless liquid with a fishlike odor. Insoluble in water and denser than water. Toxic by ingestion and inhalation. Used to make dyes and pharmaceuticals.