4-브로모벤즈알데하이드
4-브로모벤즈알데하이드 · 4-브로모벤즈알데히드 · Bromobenzaldehyde · 4-BBA · 4-Brombenzaldehyd · 4-bromo-benzaldehyd · P-BROMOBENZALDEHYDE · 4-BROMOBENZYLALDEHYDE
식별자 및 물리적 특성
| CAS No. | 1122-91-4 |
|---|---|
| 분자식 | C7H5BrO |
| 평균 분자량 | 185.02 g/mol |
| 단동위원소 질량 | 183.95238 g/mol |
| SMILES | O=Cc1ccc(Br)cc1 |
| InChIKey | ZRYZBQLXDKPBDU-UHFFFAOYSA-N |
| PubChem CID | 70741 |
| ChEMBL | CHEMBL3753357 |
| EC No. | 214-365-0 |
| DTXSID | DTXSID5061534 |
| 현지명 | 4-브로모벤즈알데하이드 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 95 |
| Physical Description | White crystalline powder[Alfa Aesar MSDS] |
| Kovats Retention Index | 1207.11216.51229 |
| 녹는점 | 55-58 °C(lit.) |
| 끓는 점 | 66-68°C 2mm |
| 밀도 | 1.85 g/cm3 |
| 굴절률 | 1.5727 (estimate) |
| 인화점 | 228 °F |
| 저장 조건 | Store below +30°C. |
| 용해도 | 클로로포름, 에틸아세테이트에 용해됨 |
| 물리적 상태 | 결정질 고체 |
| 색상 | 하얀색 |
| 용해도 | 불용성 |
| BRN | 507100 |
| InChI | 1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H |
| InChIKey | ZRYZBQLXDKPBDU-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(Br)cc1 |
| LogP(분배 계수) | 2.75 at 25℃ |
| NIST | Benzaldehyde, 4-bromo-(1122-91-4) |
| EPA | Benzaldehyde, 4-bromo- (1122-91-4) |
화학적 성질
white crystalline solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.3% (1 of 78) of reports.DangerH302 (73.1%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H334 (48.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]H335 (94.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 78 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 78 reports by companies.There are 16 notifications provided by 77 of 78 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Benzaldehyde, 4-bromo-Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/193724-Bromobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A skin and strong eye irritantHarmful by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (73.1%)Skin Irrit. 2 (98.7%)Eye Irrit. 2A (98.7%)Resp. Sens. 1 (48.7%)STOT SE 3 (94.9%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CU4810000 |
| 운송 번호(UN) | 2811 |
| 관세 코드 | 29130000 |
| 위험 문구(R) | 22-36/37/38-43 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36/37-36/37/39-22 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| 기존화학 물질 | KE-03621 |
| 위험 참고 사항 | Irritant/Harmful/Air Sensitive |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4-Bromobenzaldehyde is widely utilized as an intermediate for the preparation of agrochemicals, pharmaceuticals and other organic compounds. It is used as a precursor and reacts with sulfamethoxazole to prepare Schiffs base, 4-[(4-Bromo-benzylidene)-amino]-N-(5-methyl-isoxazol-3-yl)-benzene sulfonamide, which can be used for the photo stability of polyvinyl chloride (PVC). It plays an important role in palladium-catalyzed mono- and bis-arylation of 3,4-(ethylenedioxy)thiophenes. It is employed in a cross-coupling study with potassium vinyltrifluoroborate.
제조 및 합성 방법
제조 방법
4-Bromobenzaldehyde is prepared by 2-Iodoxy-5-Methylbenzenesulfonic Acid-Catalyzed Selective Oxidation of 4-Bromobenzyl Alcohol.