1,3-シクロヘプタジエン
1,3-シクロヘプタジエン · シクロヘプタ-1,3-ジエン · cyclohepta-1,3-diene · 1,3-Cycloheptadiene · 1,3-Cycloheptadiene 95% · 1,3-CYCLOHEPTADIENE ISO 9001：2015 REACH
識別子と物理属性
| CAS No. | 4054-38-0 |
|---|---|
| 分子式 | C7H10 |
| 平均分子量 | 94.15 g/mol |
| 単同位体質量 | 94.07825032 g/mol |
| SMILES | C1=CCCCC=C1 |
| InChIKey | GWYPDXLJACEENP-UHFFFAOYSA-N |
| PubChem CID | 19969 |
| EC No. | 223-762-8 |
| DTXSID | DTXSID40193566 |
| 現地名 | 1,3-シクロヘプタジエン |
化学・物理的性質
| XLogP | 2.7 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 0 |
| 回転可能結合数 | 0 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 76.2 |
| SpringerMaterials Properties | Schoenflies notation |
| 融点 | -110.4°C |
| 沸点 | 120-121 °C (lit.) |
| 密度 | 0.868 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.498(lit.) |
| 引火点 | 52 °F |
| 貯蔵条件 | 2-8°C |
| 溶解度 | 619.2mg/L(温度記載なし) |
| BRN | 1847604 |
| ヘンリー定数 | 6.2×10-4 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| InChI | 1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2 |
| InChIKey | GWYPDXLJACEENP-UHFFFAOYSA-N |
| SMILES | C1CC=CC=CC1 |
安全性と法規制
| GHS 分類 | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
| F | 23 |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 3295 3/PG 2 |
| 危険文句（R） | 11-65 |
| 危険表示 | F,Xn |
| 安全措置（S） | 16-23-24/25-62 |
| 危険等級 | 3.1Asp. Tox. 1Flam. Liq. 2 |
| 包装等級 | II |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
1,3-Cycloheptadiene was used in the preparation of enantiopure epoxy cycloheptenyl sulfones.
一般的な説明
1,3-Cycloheptadiene is a 1,3-cycloalkadiene. Isomerization of highly strained (E,E)-1,3-cycloheptadiene was investigated through double bond rotation, and electrocyclic ring closure. [1,5] Sigmatropic hydrogen shifts in 1,3-cyclohepatdiene were studied by density functional calculations.
製法・合成法
純化方法
Purify the diene by dissolving it in Et2O, washing with 5% HCl, H2O, drying (MgSO4), evaporating, and the residue is distilled under dry N2 through a semi-micro column (some foaming occurs) [Cope et al. J Am Chem Soc 79 6287 1957, UV: Pesch & Friess J Am Chem Soc 72 5756 1950]. [Beilstein 5 IV 390.]