1,1,3,3-テトラブロモアセトン
1,1,3,3-テトラブロモアセトン · 1,1,3,3-テトラブロモ-2-プロパノン · 1,1,3,3-テトラブロモプロパン-2-オン · Tetrabromoacetone · 1,1,3,3-Tetrabromoacetone · 1,1,3,3-Tetrabromopropanone · 1,1,3,3-TETRABROMO-2-PROPANONE · 1,1,3,3-tetrabroMopropan-2-one
識別子と物理属性
| CAS No. | 22612-89-1 |
|---|---|
| 分子式 | C3H2Br4O |
| 平均分子量 | 373.66 g/mol |
| 単同位体質量 | 369.68391308 g/mol |
| SMILES | O=C(C(Br)Br)C(Br)Br |
| InChIKey | SAMNBOHOBWEEEU-UHFFFAOYSA-N |
| PubChem CID | 608441 |
| EC No. | 678-413-6 |
| DTXSID | DTXSID50345973 |
| 現地名 | 1,1,3,3-テトラブロモアセトン |
化学・物理的性質
| XLogP | 3.3 |
|---|---|
| 極性表面積 | 17.1 |
| 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 | 2 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 79.3 |
| 融点 | 36°C |
| 沸点 | 129-130 °C(Press: 7 Torr) |
| 密度 | 2.904±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Refrigerator |
| 溶解度 | クロロホルム、ジクロロメタン、酢酸エチル、メタノール |
| 外観・状態 | 個体 |
| 色 | ホワイト 低融点 |
| 安定性 | 温度に敏感 |
| InChI | InChI=1S/C3H2Br4O/c4-2(5)1(8)3(6)7/h2-3H |
| InChIKey | SAMNBOHOBWEEEU-UHFFFAOYSA-N |
| SMILES | C(Br)(Br)C(=O)C(Br)Br |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 税関コード | 2914.79.4000 |
| 危険文句（R） | 36/37/38 |
| 安全措置（S） | 26-36/37/39 |
用途
説明
1,1,3,3-Tetrabromoacetone is a good source of the 1,3-dibromooxyallyl cation, a synthetic equivalent of the oxyallyl cation; especially useful for [4 + 3] cycloadditions.
使用
1,1,3,3-Tetrabromoacetone is an intermediate in the synthesis of 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone-13C5, which is an isotope labelled Mutagen X (MX) is a chlorinated furanone that accounts for more of the mutagenic activity of drinking water than any other disinfection byproduct. DNA damages provoked by the six mutagens (furylframide, MX, 4-nitroquinoline N-oxide, sodium azide, 1-nitropyrene, and captan) used in the present study have been known to subject to the nucleotide excision repair system.