Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
HCID 2779367생성일: 2026년 10월 27일
3-아미노-4-(트리플루오로메톡시)브로모벤젠
3-아미노-4-(트리플루오로메톡시)브로모벤젠 · 5-Bromo-2-(trifluoromethoxy)aniline · 5-Bromo-2-trifluoromethoxy-phenylamine · 2-Amino-4-bromo-trfluoromethoxybenzene · 3-Amino-4-(trifluoromethoxy)bromobenzene · Benzenamine, 5-bromo-2-(trifluoromethoxy)- · 3-Amino-4-(trifluoromethoxy)bromobenzene98%
https://huagongshe.com/ko/chemical/2779367
식별자 및 물리적 특성
| CAS No. | 886762-08-9 |
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| 분자식 | C7H5BrF3NO |
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| 평균 분자량 | 256.02 g/mol |
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| 단동위원소 질량 | 254.95066054 g/mol |
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| SMILES | Nc1cc(Br)ccc1OC(F)(F)F |
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| InChIKey | FOJWHUFRHXEUBA-UHFFFAOYSA-N |
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| PubChem CID | 2779367 |
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| EC No. | 814-497-4 |
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| DTXSID | DTXSID90381416 |
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| 현지명 | 3-아미노-4-(트리플루오로메톡시)브로모벤젠 |
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화학 및 물리적 성질
| XLogP | 3.1 |
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| 극성 표면적 | 35.3 |
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| 수소 결합 공여자 수 | 1 |
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| 수소 결합 수용자 수 | 5 |
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| 회전 가능 결합 수 | 1 |
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| 무거운 원자 수 | 13 |
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| 형식 전하 | 0 |
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| 복잡도 | 176 |
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| 끓는 점 | 230.2±35.0 °C(Predicted) |
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| 밀도 | 1.726±0.06 g/cm3(Predicted) |
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| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
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| pKa(산도 계수) | 1.38±0.10(Predicted) |
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| 물리적 상태 | 액체 |
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| 색상 | 옅은 노랑 |
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| InChI | InChI=1S/C7H5BrF3NO/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3H,12H2 |
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| InChIKey | FOJWHUFRHXEUBA-UHFFFAOYSA-N |
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| SMILES | C1(N)=CC(Br)=CC=C1OC(F)(F)F |
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안전 및 규제
| GHS 분류 | DangerH301 (90.3%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P280, P301+P316, P302+P352, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 3 (90.3%) |
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| 운송 번호(UN) | UN2811 |
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| 관세 코드 | 2922500090 |
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| 위험 표시 | Xi |
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용도
용도
5-Bromo-2-(trifluoromethoxy)aniline (5-BTA) is a drug with inhibitory activity against cell proliferation and has been shown to be effective in inhibiting the growth of certain cancer cells, such as those expressing tyrosine kinase isoforms. 5-BTA is also capable of blocking cell proliferation through inhibition of other enzymes (e.g., protein kinases). The oral Bioavailability of 5-BTA has been demonstrated in rats and mice. A2780 cells are human lung cancer cells with mutations in the gene encoding tyrosine kinase. Selectivity for tyrosine kinase isoforms was observed in vitro and in vivo.