1,1,3,3-테트라브로모아세톤
1,1,3,3-테트라브로모아세톤 · 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 · 1,1,3,3-TETRABROMOACETONE 95+% · 2-Propanone, 1,1,3,3-tetrabromo-
식별자 및 물리적 특성
| CAS No. | 22612-89-1 |
|---|---|
| 분자식 | C3H2Br4O |
| 평균 분자량 | 373.66 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 1,1,3,3-테트라브로모아세톤 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 79.3 |
| 녹는점 | 36°C |
| 끓는 점 | 129-130 °C(Press: 7 Torr) |
| 밀도 | 2.904±0.06 g/cm3(Predicted) |
| 저장 조건 | Refrigerator |
| 용해도 | 클로로포름, 디클로로메탄, 에틸아세테이트, 메탄올에 용해됨 |
| 물리적 상태 | 고체 |
| 색상 | 백색 저융점 물질 |
| 안정성 | 온도에 민감함 |
| 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 |
안전 및 규제
| GHS 분류 | 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%) |
| 관세 코드 | 2914.79.4000 |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 26-36/37/39 |
용도
개요
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.
용도
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.