4-Bromobenzyl alcohol
(4-Bromophenyl)methanol · Brombenzylalcohol · RARECHEM AL BD 0075 · BroMo-benzyl alcohol · 4-BROMOBENZYL ALCOHOL · 4-Brom-benzyl alcohol · P-BROMOBENZYL ALCOHOL · 4-Bromobenzenemethanol
식별자 및 물리적 특성
| CAS No. | 873-75-6 |
|---|---|
| 분자식 | C7H7BrO |
| 평균 분자량 | 187.03 g/mol |
| 단동위원소 질량 | 185.96802694 g/mol |
| SMILES | OCc1ccc(Br)cc1 |
| InChIKey | VEDDBHYQWFOITD-UHFFFAOYSA-N |
| PubChem CID | 70119 |
| ChEMBL | CHEMBL184410 |
| EC No. | 212-851-7 |
| DTXSID | DTXSID50236276 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 77 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP(분배 계수) | 2.15 |
| 녹는점 | 75-77 °C (lit.) |
| 끓는 점 | 220.79°C (rough estimate) |
| 밀도 | 1.3839 (rough estimate) |
| 증기압 | 0.083Pa at 20℃ |
| 굴절률 | 1.5840 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 디옥산: 가용성 1g/10mL, 투명하거나 희미하게 혼탁함, 무색 내지 희미한 노란색 |
| pKa(산도 계수) | 14.16±0.10(Predicted) |
| 물리적 상태 | 결정 또는 결정성 분말 |
| 색상 | 흰색에서 약간 베이지색 |
| 용해도 | 2.31g/L at 20℃ |
| BRN | 1931620 |
| InChI | 1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 |
| InChIKey | VEDDBHYQWFOITD-UHFFFAOYSA-N |
| SMILES | OCc1ccc(Br)cc1 |
| LogP(분배 계수) | 1.59 at 20℃ |
| NIST | Benzenemethanol, 4-bromo-(873-75-6) |
화학적 성질
WHITE TO SLIGHTLY BEIGE CRYSTALS OR CRYST. POWDER
안전 및 규제
| GHS 분류 | WarningH315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24696Benzenemethanol, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (33.3%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29062990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Aquatic Chronic 3 |
| 저장 분류 | 13 - Non Combustible Solids |
용도
용도
4-Bromobenzyl alcohol was used in the synthesis of:hydroxyl end functionalized, substituted polyfluoreneamphiphilic, symmetric rod-coil, triblock copolymer of poly(9,9-didodecylfluorene-2,7-diyl) and poly(hydroxyl ethyl methacrylate)
일반 설명
4-Bromobenzyl alcohol undergoes three-component reaction with acetylferrocene and arylboronic acid to give ferrocenyl ketones containing biaryls. It undergoes oxidation reaction in the presence of polyvinylpolypyrrolidone-supported hydrogen peroxide, silica sulfuric acid and ammonium bromide to yield 4-bromobenzaldehyde. It undergoes efficient trimethylsilylation reaction with 1,1,1,3,3,3-hexamethyldisilazane in the presence of catalytic amount of aspartic acid in acetonitrile.