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2-ブロモ-4-フルオロベンゾニトリル
2-ブロモ-4-フルオロベンゾニトリル · 2-ブロモ-4-フルオロベンゾニトリル, 98% · Bromo-4-fluorobenzonitrile · 2-BROMO-4-FLUOROBENZONITRILE · Benzonitrile, 2-broMo-4-fluoro- · 2-Bromo-4-fluorobenzonitrile98% · 2-Bromo-4-fluorobenzonitrile >2-Bromo-4-fluorobenzonitrile 98%
識別子と物理属性
| CAS No. | 36282-26-5 |
|---|---|
| 分子式 | C7H3BrFN |
| 平均分子量 | 200.01 g/mol |
| 単同位体質量 | 198.94328942 g/mol |
| SMILES | N#Cc1ccc(F)cc1Br |
| InChIKey | MNNDREXLRLDWEY-UHFFFAOYSA-N |
| PubChem CID | 118939 |
| EC No. | 252-949-7 |
| DTXSID | DTXSID40189823 |
| 現地名 | 2-ブロモ-4-フルオロベンゾニトリル |
化学・物理的性質
| XLogP | 2.4 |
|---|---|
| 極性表面積 | 23.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 162 |
| 融点 | 77-78°C |
| 沸点 | 262.4±25.0 °C(Predicted) |
| 密度 | 1.69±0.1 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | soluble in Methanol |
| 外観・状態 | powder to crystal |
| 色 | White to Gray to Brown |
| BRN | 1940597 |
| InChI | InChI=1S/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H |
| InChIKey | MNNDREXLRLDWEY-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(F)C=C1Br |
| CAS データベース | 36282-26-5(CAS DataBase Reference) |
化学的特性
Off-white to light yellow powder
安全性と法規制
| GHS 分類 | WarningH302 (95.7%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.7%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | 3439 |
| 税関コード | 29269090 |
| 危険文句（R） | 20/21/22-36/37/38 |
| 危険表示 | T,Xi,Xn |
| hazard_note | Toxic |
| 安全措置（S） | 22-36/37/39-36/37-26-9 |
| 危険等級 | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | III |
| 毒劇物取締法 | 劇物 |
| 貯蔵分類 | 13 - Non Combustible Solids |
用途
使用
2-Bromo-4-fluorobenzonitrile is used as a starting material to prepare 3-benzoyl-4-bromo-2-fluorobenzonitrile via metalation with tmpZnCl·LiCl and subsequent benzoylation[3]. 2-Bromo-4-fluorobenzonitrile serves as a model substrate for photodriven dehalogenation and undergoes light-activated reductive dehalogenation with anion radical materials such as DPBT−• and reduced MOF structures[4].