Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,4,6-트리브로모페놀
2,4,6-트라이브로모페놀 · 2,4,6-트리브로모페놀 · FR-613 · TBP · 브로몰 · 브롬칼 퍼 3 · 트라이브로모페놀 · TRIBROMOPHENOL
식별자 및 물리적 특성
| CAS No. | 118-79-6 |
|---|---|
| 분자식 | C6H3Br3O |
| 평균 분자량 | 330.8 g/mol |
| 단동위원소 질량 | 327.77340102 g/mol |
| SMILES | Oc1c(Br)cc(Br)cc1Br |
| InChIKey | BSWWXRFVMJHFBN-UHFFFAOYSA-N |
| PubChem CID | 1483 |
| ChEMBL | CHEMBL220087 |
| ChEBI | CHEBI:47696 |
| EC No. | 204-278-6 |
| DTXSID | DTXSID6021959 |
| 현지명 | 2,4,6-트리브로모페놀 |
화학 및 물리적 성질
| XLogP | 4.4 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 108 |
| 물질 분류 | Other Classes -> PhenolsChlorinated/Brominated phenol |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Fusion temperature |
| LogP(분배 계수) | log Kow = 4.134.24 |
| 냄새 | Penetrating bromine odor |
| 맛 | Sweet |
| 밀도 | 2.55 at 68 °F (NTP, 1992) - Denser than waterwill sink2.55 g/cu cm at 20 °C2.55 g/cm³ |
| Color/Form | Needles from alcoholprisms from benzeneLong crystalsSoft, white needles |
| 용해도 | Slightly soluble (1-10 mg/ml) (NTP, 1992)Sol in alcohol, chloroform, ether, glycerol oilsVery soluble in ethanolsoluble in ether, benzene, carbon tetrachloride, chloroform, acetic acidSol in caustic alkaline solutionsIn water, 70 mg/L at 15 °C물: 25°C에서 용해성0.007g/100ml |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 471 °F at 760 mmHg (Sublimes at 540-554 °F at 764 mmHg) (NTP, 1992)286 °C282-290 °C746 mm Hg(lit.) |
| Decomposition | Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide, Hydrogen bromide gas. |
| 녹는점 | 90-94 °C(lit.) |
| 증기 밀도 | 11.4 (vs air) |
| 증기압 | 0.042-0.063Pa at 25℃ |
| 굴절률 | 1.5580 (estimate) |
| 인화점 | 282-290°C subl. |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 6.34±0.23(Predicted) |
| 색상 | 흰색에서 약간 갈색 |
| 용해도 | 71mg/L(15℃) |
| Merck | 14,9613 |
| BRN | 776920 |
| 헨리 상수 | 2.1×102 mol/(m3Pa) at 25℃, HSDB (2015) |
| 주요 응용 | 환경 |
| InChI | 1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H |
| InChIKey | BSWWXRFVMJHFBN-UHFFFAOYSA-N |
| SMILES | Oc1c(Br)cc(Br)cc1Br |
| LogP(분배 계수) | 3.7-3.89 at 23.5-25℃ |
| NIST | Phenol, 2,4,6-tribromo-(118-79-6) |
| EPA | 2,4,6-Tribromophenol (118-79-6) |
화학적 성질
2,4,6-Tribromophenol is a white needle-shaped into prismatic crystals with has a penetrating bromine odor. In alcohol, chloroform, ether and caustic alkali solution, almost insoluble in water, sweet taste.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.5% (1 of 184) of reports.WarningH317 (94.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 184 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Danger |
|---|---|
| 규제 정보 | Chemical: Phenol, 2,4,6-tribromo-Hazard Traits - CarcinogenicityEndocrine ToxicityPhenol, 2,4,6-tribromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4,6-tribromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)T - indicates a substance that is the subject of a final TSCA section 4 test rule.REACH registered substance: 2,4,6-tribromophenol (EC: 204-278-6)Phenol, 2,4,6-tribromo-: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Poison |
| 화재 위험 | Data is not available for this compound. It is probably non-flammable. (NTP, 1992)Not combustible. |
| 건강 유해성 | SYMPTOMS: This chemical may cause severe irritation to the skin, eyes, and mucous membranes. |
| 유해성 요약 | Hazardous by inhalation, ingestion, and skin absorptionA strong skin irritant[Hawley] A severe skin, eye, and mucous membrane irritant[CAMEO] An eye irritantMay cause skin sensitization[ICSC] An irritant[MSDSonline] |
| 반응성 그룹 | Phenols and Cresols |
| Special Reports | U.S. EPAHigh Production Volume Information System (HPVIS) Detailed Chemical Results for Phenol, 2,4,6-tribromo- (118-79-6). Available at http://iaspub.epa.gov/oppthpv/quicksearch.display?pChem=101310 as of nNovember 24, 2008 |
용도
용도
2,4,6-Tribromophenol is used as a certified reference standard for the determination of the analyte in multiple solid formulation drug products using gas chromatography coupled to tandem mass spectrometry.
일반 설명
Soft, long, white crystals with a bromine odor.
제조 및 합성 방법
생산 방법
2,4,6-Tribromophenol is produced by the controlled bromination of phenol.