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3-(パーフルオロブチリル)-(-)-カンファー
3-(パーフルオロブチリル)-(-)-カンファー · 3-(PERFLUOROBUTYRYL)-I-CAMPHOR · 3-(perfluorobutyryl)-l-camphor · 3-(Heptafluorobutyryl)-I-camphor · 3-(heptafluorobutyryl)-L-camphor · 3-HEPTAFLUOROBUTYRYL-(-)-CAMPHOR · 3-(Perfluorobutyryl)-(-)-camphor, 98% · 3-(Heptafluorobutyryl)-L-camphor, 3-Heptafluorobutyryl-(-)-camphor
識別子と物理属性
| CAS No. | 115224-00-5 |
|---|---|
| 分子式 | C14H15F7O2 |
| 平均分子量 | 348.26 g/mol |
| 単同位体質量 | 348.09602685 g/mol |
| SMILES | CC1(C)[C@H]2CC[C@]1(C)C(=O)C2C(=O)C(F)(F)C(F)(F)C(F)(F)F |
| InChIKey | PEWOESYEGLBLNR-NSMOOJLNSA-N |
| PubChem CID | 16211892 |
| EC No. | 623-236-1 |
| DTXSID | DTXSID50583510 |
| 現地名 | 3-(パーフルオロブチリル)-(-)-カンファー |
化学・物理的性質
| XLogP | 4.6 |
|---|---|
| 極性表面積 | 34.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 9 |
| 回転可能結合数 | 3 |
| 重原子数 | 23 |
| 形式電荷 | 0 |
| 複雑度 | 564 |
| PFAS | PFAS -> Other/unspecifiedPFAS -> OECD Category |
| 沸点 | 266.9±0.0 °C(Predicted) |
| 密度 | 1.218 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.422(lit.) |
| 引火点 | 201 °F |
| pKa（酸解離定数） | 7.94±0.60(Predicted) |
| BRN | 2306496 |
| InChI | 1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3/t6-,7,11+/m0/s1 |
| InChIKey | PEWOESYEGLBLNR-NSMOOJLNSA-N |
| SMILES | CC1(C)C2CC[C@]1(C)C(=O)C2C(=O)C(F)(F)C(F)(F)C(F)(F)F |
| EPAの化学物質情報 | (1S,4S)-3-(Heptafluorobutyryl)camphor (115224-00-5) |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
3-(Perfluorobutyryl)-()-camphor can be used:To prepare mesoporous metal-organichybrid materials, which are used as catalysts in the asymmetric hetero-Diels-Alder cyclization of Danishefsky′s diene with benzaldehydes.As a precursor in the synthesis of chiral tetrakis(β-diketonate) Ln(III) complexes.