Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
HCID 601421생성일: 2026년 11월 3일
trans-10,11-Dibromodibenzosuberone
Cyclobenzaprine Impurity 2 · Cyclobenzaprine Impurity 12 · TRANS-10,11-DIBROMODIBENZOSUBERONE · 10,11-Dibromo10,11-dihydro-5-dibenzosuberenone · 10,11-Dibromo-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one · 5H-Dibenzo[a,d]cyclohepten-5-one,10,11-dibromo-10,11-dihydro-, (10R,11R)-rel-
https://huagongshe.com/ko/chemical/601421
식별자 및 물리적 특성
| CAS No. | 39654-52-9 |
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| 분자식 | C15H10Br2O |
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| 평균 분자량 | 366.05 g/mol |
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| 단동위원소 질량 | 363.90984 g/mol |
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| SMILES | O=C1c2ccccc2C(Br)C(Br)c2ccccc21 |
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| InChIKey | UXTYUOCJQGRAIG-UHFFFAOYSA-N |
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| PubChem CID | 601421 |
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| EC No. | 620-606-4 |
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화학 및 물리적 성질
| XLogP | 4.3 |
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| 극성 표면적 | 17.1 |
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| 수소 결합 공여자 수 | 0 |
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| 수소 결합 수용자 수 | 1 |
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| 회전 가능 결합 수 | 0 |
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| 무거운 원자 수 | 18 |
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| 형식 전하 | 0 |
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| 복잡도 | 300 |
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| 녹는점 | 213 °C (dec.)(lit.) |
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| 끓는 점 | 395.6±42.0 °C(Predicted) |
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| 밀도 | 1.751±0.06 g/cm3(Predicted) |
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안전 및 규제
| GHS 분류 | 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. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| 수질 위해 등급(WGK) | 3 |
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| 위험 문구(R) | 36/37/38 |
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| 위험 표시 | Xi |
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| 안전 문구(S) | 26-37/39 |
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용도
용도
10,11-Dibromo10,11-dihydro-5-dibenzosuberenone is an intermediate in the synthesis of 10-Hydroxy (E)-Amitriptyline (D462790). (5E)-5-[3-(dimethylamino)propylidene]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-ol is a metabolite of amitriptyline (A633350) which is a dibenzocycloheptadiene derivative and an antidepressant (1). Amitriptyline is also a TrkA and TrkB receptor agonist and exhibits neurotrophic and anti-inflammatory activities (2,3). Drinking water contaminant candidate list 3 (CCL 3) compound as per United States Environmental Protection Agency (EPA).
