化工社化工社 化学情報印刷レポート · 研究参考用
4-イソプロピルアニリン
4-イソプロピルアニリン · 4-クミジン · p-クミジン · 4-(1-メチルエチル)ベンゼンアミン · p-イソプロピルアニリン · p-アミノクメン · 4-アミノクメン · クミジン
識別子と物理属性
| CAS No. | 99-88-7 |
|---|---|
| 分子式 | C9H13N |
| 平均分子量 | 135.21 g/mol |
| 単同位体質量 | 135.10479942 g/mol |
| SMILES | CC(C)c1ccc(N)cc1 |
| InChIKey | LRTFPLFDLJYEKT-UHFFFAOYSA-N |
| PubChem CID | 7464 |
| ChEBI | CHEBI:43405 |
| EC No. | 202-797-2 |
| DTXSID | DTXSID20243932 |
| 現地名 | 4-イソプロピルアニリン |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 極性表面積 | 26 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 90.9 |
| 物質分類 | Nitrogen Compounds -> Amines, Aromatic |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 農薬 | Pesticide -> transformation productPesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products |
| Physical Description | Liquid[Merck Index] Clear dark red liquid[Sigma-Aldrich MSDS] |
| 融点 | -63 °C |
| 沸点 | 226-227 °C/745 mmHg (lit.) |
| 密度 | 0.989 g/mL at 25 °C (lit.) |
| 蒸気圧 | 10Pa at 20℃ |
| 屈折率 | n20/D 1.543(lit.) |
| 引火点 | 198 °F |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 溶解度 | H2O: 不溶不溶性 |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 5.01±0.10(Predicted) |
| 色 | 澄んだ淡褐色～赤褐色 |
| pH | 7 (2.2g/l, H2O, 20℃) |
| Merck | 14,2620 |
| BRN | 1930544 |
| InChI | 1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 |
| InChIKey | LRTFPLFDLJYEKT-UHFFFAOYSA-N |
| SMILES | CC(C)c1ccc(N)cc1 |
| LogP（分配係数） | 2.49 |
| CAS データベース | 99-88-7(CAS DataBase Reference) |
| NISTの化学物質情報 | 4-Isopropylaniline(99-88-7) |
化学的特性
clear pale brown to red-brown liquid
安全性と法規制
| GHS 分類 | WarningH302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
|---|---|
| 規制情報 | Status: Active Update: 28-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10013Benzenamine, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Hematological changes (including increased methemoglobin), increased spleen and liver weights, and histopathological changes of the bone marrow, spleen, and liver observed in oral repeated dose/reproductive/developmental study of rats with NOEL for parental animals of 6 mg/kg/dayThis study also demonstrated decreased pup body weights and viability on day 4 of lactation but no evidence of reproductive toxicity[JECDB] May induce methemoglobinemia[IUCLID] Causes burnsToxic by ingestion, inhalation, and skin absorption[ECHA REACH Registrations] A skin and strong eye irritantMay induce methemoglobinemia[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (16.7%)Skin Irrit. 2 (100%)Flammable liquids - Category 4 |
| 有害作用 | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| 水環境危害等級（WGK） | 2 |
| 輸送番号（UN） | UN 1993 / PGIII |
| 税関コード | 29214980 |
| 危険文句（R） | 36/37/38-20/21/22 |
| 化審法 | (3)-206 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi,Xn |
| hazard_note | Irritant |
| 安全措置（S） | 26-36-36/37 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
化学工業用合成原料、中間体
使用
4-Isopropylaniline was used in the hydroamination of phenylacetylene.
一般的な説明
4-isopropylaniline is a metabolite of phenylurea herbicide isoproturon.