4-브로모페놀
4-브로모페놀 · P-BROMOPHENOL · Para Bromo Phenol · 4-Bromphenol · Phenol, 4-bromo- · NSC 4970 · p-Bromphenol · 4-BROMOPHENOL
식별자 및 물리적 특성
| CAS No. | 106-41-2 |
|---|---|
| 분자식 | C6H5BrO |
| 평균 분자량 | 173.01 g/mol |
| 단동위원소 질량 | 171.95237688 g/mol |
| SMILES | Oc1ccc(Br)cc1 |
| InChIKey | GZFGOTFRPZRKDS-UHFFFAOYSA-N |
| PubChem CID | 7808 |
| ChEMBL | CHEMBL57284 |
| ChEBI | CHEBI:47248 |
| EC No. | 203-394-4 |
| DTXSID | DTXSID3051543 |
| 현지명 | 4-브로모페놀 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 66.9 |
| 물질 분류 | Other Classes -> Phenols |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 농약 | Biocide |
| LogP(분배 계수) | log Kow = 2.592.74 |
| 밀도 | 1.840 g/cu cm at 15 °CDensity: 1.5875 at 80 °C |
| Color/Form | Tetragonal bipyramidal crystals from chloroform or ether |
| 용해도 | Freely soluble in alcohol, chloroform, ether, glacial acetic acidIn water, 1.4X10+4 mg/L at 25 °C14g/L |
| 끓는 점 | 238 °C235-236 °C (lit.) |
| 녹는점 | 66.4 °C61-64 °C (lit.) |
| 증기압 | 0.01 [mmHg]1.17X10-2 mm Hg at 25 °C |
| 헨리 상수 | Henry's Law constant = 1.51X10-7 atm-cu m/mol at 25 °C6.7×101 mol/(m3Pa) at 25℃, Abraham et al. (1994) |
| Physical Description | Solid[Merck Index] Off-white crystalline powder with a phenolic odor[Alfa Aesar MSDS] |
| 굴절률 | 1.5085 (estimate) |
| 인화점 | 235-238°C |
| 저장 조건 | room temp |
| 물리적 상태 | 결정질 고체 |
| pKa(산도 계수) | 9.37(at 25℃) |
| 색상 | 분홍빛이 도는 갈색 |
| 용해도 | 물에 녹지 않습니다. 5% 에탄올에 용해됩니다. |
| Merck | 14,1428 |
| BRN | 1680024 |
| InChI | 1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H |
| InChIKey | GZFGOTFRPZRKDS-UHFFFAOYSA-N |
| SMILES | Oc1ccc(Br)cc1 |
| NIST | 4-Bromophenol(106-41-2) |
| EPA | Phenol, 4-bromo- (106-41-2) |
화학적 성질
4-Bromophenol is a pinkish-brown crystalline solid. four-sided biconical crystal precipitated from ether or chloroform. The melting point is 66.4 ℃, and a small amount of water can reduce the melting point a lot. Soluble in water, chloroform, easily soluble in ethanol, ether and glacial acetic acid, soluble in 7 parts of water.
안전 및 규제
| GHS 분류 | WarningH302 (91.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 61 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Chemical: Phenol, 4-bromo-Phenol, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | No nephrotoxicity observed in rats[INCHEM CICADS] A skin and strong eye irritantHarmful by skin absorptionToxic by ingestion[Alfa Aesar MSDS] See o-Bromophenol and 4-Chlorophenol. |
| Special Reports | WHOConcise International Chemical Assessment Document No 66, 2,4,6 Tribromophenol and other simple brominated phenols. Available at http://www.inchem.org/documents/cicads/cicads/cicad66.htm as of September 24, 2008. |
| Hazard Classes and Categories | Acute Tox. 4 (91.8%)Acute toxicity (Oral) - Category 4Hazardous to the aquatic environment (Acute) - Category 2 |
| Skin, Eye, and Respiratory Irritations | Causes respiratory tract irritation. Causes skin irritation.Causes eye irritation. |
| Firefighting Hazards | Hazardous decomposition products formed under fire conditions. - Hydrogen bromide gas |
| 소화 절차 | Wear self contained breathing apparatus for fire fighting if necessary.Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. |
| 정리 방법 | Pick up and arrange disposal without creating dust. Keep in suitable, closed containers for disposal. |
제조 및 합성 방법
제조 방법
4-Bromophenol is synthesized by bromination of phenol. The bromine and carbon disulfide solution was added to the phenolic carbon disulfide solution, and the addition was started below 5°C, and the addition was completed under stirring for 2 hours. Phenol and bromine are approximately equimolar ingredients. Distill the reactant to remove carbon disulfide, and then conduct fractional distillation under reduced pressure to collect fractions at 145-150°C (3.32-3.99kPa) to obtain the product. Yield 80-84%.