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-N-イソプロピルアニリン
4-フルオロ-N-イソプロピルアニリン · FL-ANILINE · FI-Aniline · 4-Fluoro-N-isopropylaniline · N-(4-Fluorophenyl)isopropylamine · N-Isopropyl-4-fluoroaniline 95+% · 4-fluoro-N-isopropylbenzeneamine · (4-fluorophenyl) (prop-2-yl)amine
識別子と物理属性
| CAS No. | 70441-63-3 |
|---|---|
| 分子式 | C9H12FN |
| 平均分子量 | 153.2 g/mol |
| 単同位体質量 | 153.0953776 g/mol |
| SMILES | CC(C)Nc1ccc(F)cc1 |
| InChIKey | RMXBOQCXULAXBO-UHFFFAOYSA-N |
| PubChem CID | 154403 |
| EC No. | 448-100-7 |
| DTXSID | DTXSID6074675 |
| 現地名 | 4-フルオロ-N-イソプロピルアニリン |
化学・物理的性質
| XLogP | 2.8 |
|---|---|
| 極性表面積 | 12 |
| 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 | 2 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 106 |
| PFAS | PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds |
| 沸点 | 214℃ |
| 密度 | 1.045 |
| 蒸気圧 | 0.1-0.9Pa at 20-50℃ |
| 引火点 | 83℃ |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2–8 °C |
| pKa（酸解離定数） | 5.91±0.32(Predicted) |
| InChI | InChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3 |
| InChIKey | RMXBOQCXULAXBO-UHFFFAOYSA-N |
| SMILES | C1(NC(C)C)=CC=C(F)C=C1 |
| LogP（分配係数） | 2.3 at 23℃ and pH5.59 |
| 表面張力 | 56.68mN/m at 989.9mg/L and 20℃ |
| EPAの化学物質情報 | Benzenamine, 4-fluoro-N-(1-methylethyl)- (70441-63-3) |
安全性と法規制
| GHS 分類 | DangerH301+H331 (92.5%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oralacute toxicity, inhalation]P203, P260, P261, P264, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P316, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 規制情報 | Status: Active Update: 13-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5456 |
| Hazard Classes and Categories | Acute Tox. 3 (100%)Acute Tox. 4 (100%) |
| 輸送番号（UN） | 2810 |
| 税関コード | 2921490090 |
| 危険等級 | 6.1(b) |
| 包装等級 | III |
用途
使用
4-Fluoro-N-isopropylaniline is an intermediate used in the synthesis of Flufenacet, a herbicide.