2-クロロ-4-ヨードアニリン
2-クロロ-4-ヨードアニリン · 2-クロロ-4-ヨウドアニリン · 2クロロ4ヨ-ドアニリン · 2‐クロロ‐4‐ヨードアニリン · NSC 137040 · 2-Chloro-4-iodoanili · 2-CHLORO-4-IODOANILINE · 2-Chloro-4-iodoanilline
識別子と物理属性
| CAS No. | 42016-93-3 |
|---|---|
| 分子式 | C6H5ClIN |
| 平均分子量 | 253.47 g/mol |
| 単同位体質量 | 252.91552484 g/mol |
| SMILES | Nc1ccc(I)cc1Cl |
| InChIKey | MYDAOWXYGPEPJT-UHFFFAOYSA-N |
| PubChem CID | 282930 |
| EC No. | 628-520-9 |
| DTXSID | DTXSID40962158 |
| 現地名 | 2-クロロ-4-ヨードアニリン |
化学・物理的性質
| XLogP | 2.5 |
|---|---|
| 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 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 99.1 |
| 融点 | 70-73 °C (lit.) |
| 沸点 | 281.7±25.0 °C(Predicted) |
| 密度 | 1.9011 (estimate) |
| 貯蔵条件 | Refrigerated. |
| 溶解度 | DMSO (Slightly), Methanol (Slightly) |
| pKa（酸解離定数） | 1.86±0.10(Predicted) |
| 外観・状態 | powder to crystal |
| 色 | Light yellow to Brown to Dark green |
| BRN | 2081106 |
| InChI | 1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2 |
| InChIKey | MYDAOWXYGPEPJT-UHFFFAOYSA-N |
| SMILES | Nc1ccc(I)cc1Cl |
| CAS データベース | 42016-93-3(CAS DataBase Reference) |
化学的特性
grey to light orange crystalline powder
安全性と法規制
| GHS 分類 | DangerH301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Not Classified |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (87.2%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 2811 6.1/PG 3 |
| 税関コード | 29214200 |
| 危険文句（R） | 25-37/38-41-51/53-36/37/38-20/21/22 |
| 安衛法 | 変異原性物質 |
| 危険表示 | T,N,Xi,Xn |
| 安全措置（S） | 26-36/37-45-60-61-36/37/39 |
| 危険等級 | 6.1Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 包装等級 | III |
| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
用途
用途
有機合成原料。
使用
2-Chloro-4-iodoaniline is a chemical compound that has been synthesized for use as a reagent. It has been used to produce the drug cobimetinib, which is used in the treatment of cancer. 2-Chloro-4-iodoaniline can be prepared by reaction of magnesium with 2-chloroacetaldehyde and nitric acid. This reagent is also useful for preparing Grignard reagents. 2-Chloro-4-iodoaniline can be used to deaminate ketones, nitrates, and chlorides in high yield. 2,4,6-trichlorophenylalanine is an organic compound that contains all three functional groups: a chloride group, a ketone group, and an amino group. The chlorinated carbon atom of the chloride group makes it a good nucleophile and electrophile.