6-ブロモヘキサンニトリル
6-ブロモヘキサンニトリル · ６ブロモヘキサンニトリル · 6-BROMOCAPRONITRILE · 6-Bromohexanenitrile · 6-Bromohexanonitrile · 6-bromo-hexanenitril · 5-Bromopentyl cyanide · Hexanenitrile, 6-bromo-
識別子と物理属性
| CAS No. | 6621-59-6 |
|---|---|
| 分子式 | C6H10BrN |
| 平均分子量 | 176.05 g/mol |
| 単同位体質量 | 174.99966142 g/mol |
| SMILES | N#CCCCCCBr |
| InChIKey | PHOSWLARCIBBJZ-UHFFFAOYSA-N |
| PubChem CID | 81093 |
| EC No. | 229-570-0 |
| DTXSID | DTXSID9064421 |
| 現地名 | 6-ブロモヘキサンニトリル |
化学・物理的性質
| XLogP | 1.7 |
|---|---|
| 極性表面積 | 23.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 4 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 81.8 |
| 沸点 | 134 °C/13 mmHg (lit.) |
| 密度 | 1.328 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.477(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | クロロホルム、メタノール（微量） |
| 外観・状態 | 油 |
| 色 | 無色 |
| 比重 | 1.328 |
| BRN | 1744172 |
| InChI | InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2 |
| InChIKey | PHOSWLARCIBBJZ-UHFFFAOYSA-N |
| SMILES | C(#N)CCCCCBr |
| CAS データベース | 6621-59-6(CAS DataBase Reference) |
| EPAの化学物質情報 | Hexanenitrile, 6-bromo- (6621-59-6) |
化学的特性
clear slightly yellow liquid
安全性と法規制
| GHS 分類 | WarningH302 (11.1%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | 6-Bromohexanonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (11.1%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | 3276 |
| 税関コード | 29269090 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36 |
| 危険等級 | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | III |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
6-Bromohexanenitrile (6-Bromocapronitrile, 6-Bromohexanonitrile) is suitable reagent used in the synthesis of (5-cyanopentyl)zinc(II) bromide, an organozinc reagent. It may be used in the synthesis of the following:6-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)hexanenitrile.dimethyl 6,6′-dithiobiscaproimidate, a long-chain dithiobisimidate.N-benzyloxy-(4-cyanopentyl)-carbamic acid ethyl ester, a N-benzyloxy carbamate derivative.1-hetarylsulfanyl-ω-cyanoalkanes.
一般的な説明
6-Bromohexanenitrile (6-Bromohexanonitrile) is an ω-bromoalkanonitrile. Friedel Crafts alkylation of 6-bromohexanenitrile with benzene has been studied.