化工社化工社 化学情報印刷レポート · 研究参考用
4-フルオロアニリン
4-フルオロアニリン · 1-フルオロ-4-アミノベンゼン · 4-フルオロフェニルアミン · p-フルオロアニリン · 4-フルオロベンゼンアミン · 1-アミノ-4-フルオロベンゼン · 4フルオロアニリン · 4‐フルオロアニリン
識別子と物理属性
| CAS No. | 371-40-4 |
|---|---|
| 分子式 | C6H6FN |
| 平均分子量 | 111.12 g/mol |
| 単同位体質量 | 111.04842741 g/mol |
| SMILES | Nc1ccc(F)cc1 |
| InChIKey | KRZCOLNOCZKSDF-UHFFFAOYSA-N |
| PubChem CID | 9731 |
| ChEMBL | CHEMBL32014 |
| ChEBI | CHEBI:28546 |
| EC No. | 206-735-5 |
| DTXSID | DTXSID9022027 |
| 現地名 | 4-フルオロアニリン |
化学・物理的性質
| XLogP | 1.1 |
|---|---|
| 極性表面積 | 26 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 66.9 |
| 物質分類 | Nitrogen Compounds -> Amines, Aromatic |
| PFAS | PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 農薬 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP（分配係数） | log Kow = 1.151.18 |
| 密度 | 1.1725 at 68 °F (USCG, 1999) - Denser than waterwill sink1.1725 at 20 °C/4 °C1.1725 @ 20°C1.173 g/mL at 25 °C (lit.) |
| Color/Form | LiquidPale yellow liquid |
| 溶解度 | In water, 33 g/L at 20 °CSoluble in ethanol and etherslightly soluble in chloroform33g/リットル33g/L（20℃） |
| 引火点 | 165 °F (USCG, 1999)74 °C |
| 沸点 | 358.7 °F at 760 mmHg (USCG, 1999)188 °C188 °C @760 [mm Hg]187 °C/767 mmHg (lit.) |
| Decomposition | When heated to decomposition it emits very toxic fumes of /nitrogen oxides/ and /hydrogen fluoride/. |
| 融点 | 30.6 °F (USCG, 1999)-1.9 °C |
| 屈折率 | n20/D 1.539(lit.) |
| 貯蔵条件 | 2-8°C |
| pKa（酸解離定数） | 4.65(at 25℃) |
| 外観・状態 | 油性液体 |
| 比重 | 1.173 |
| 色 | 澄んだ淡黄色～赤褐色 |
| Merck | 14,4169 |
| BRN | 742030 |
| ヘンリー定数 | 1.6×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| 安定性 | 安定。酸、酸化剤と相容れない。 |
| InChI | 1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 |
| InChIKey | KRZCOLNOCZKSDF-UHFFFAOYSA-N |
| SMILES | Nc1ccc(F)cc1 |
| CAS データベース | 371-40-4(CAS DataBase Reference) |
| NISTの化学物質情報 | p-Fluoroaniline(371-40-4) |
| EPAの化学物質情報 | p-Fluoroaniline (371-40-4) |
化学的特性
4-Fluoroaniline is a light yellow to gold-coloured liquid.It is easy to oxidize and turn red in air.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.5% (1 of 204) of reports.DangerH302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 204 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, 4-fluoro-Benzenamine, 4-fluoro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 4-fluoro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 29-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/121264-Fluoroaniline: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | Special Hazards of Combustion Products: Irritating and toxic hydrogen fluoride and oxides of nitrogen may form in fires. (USCG, 1999)· Combustible material: may burn but does not ignite readily. |
| 健康有害性 | Inhalation or ingestion causes bluish tint to fingernails, lips and ears indicative of cyanosisheadache, drowsiness, and nausea, followed by unconsciousness. Liquid can be absorbed through skin and cause similar symptoms. Contact with eyes causes irritation. (USCG, 1999)· TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death. |
| 有害性の概要 | A mutagen and severe skin and eye irritantCauses flaccid paralysis and methemoglobinemia in lethal-dose studies of rats[RTECS] Emergency treatment: Methemoglobinemia[HSDB] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitisMay induce methemoglobinemiaEffects in high-dose animal studies include methemoglobinemia |
用途
用途
医薬?農薬?染料中間体
用途
有機合成原料。
使用
4-Fluoroaniline is a degradation product of Ezetimibe (E975000). 4-Fluoroaniline is used as an analytical reagent in the enzymic detection of glucose.
一般的な説明
4-fluoroaniline is a light-colored oily liquid. Mixture of three isomers. Insoluble in water and denser than water. Contact may cause irritation to skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals. The barriers to inversion and internal rotation of the NH2 group in 4-fluoroaniline has been investigated by far infrared gas spectra.