3,5-디브로모살리실알데히드
3,5-디브로모살리실알데히드 · 3,5-DIBROMO-2-HYDROXYBENZALDEHYDE · Dalyde · AKOS B028985 · AKOS BBS-00003256 · OTAVA-BB BB7018801957 · SALOR-INT L497649-1EA · LABOTEST-BB LT00137784
식별자 및 물리적 특성
| CAS No. | 90-59-5 |
|---|---|
| 분자식 | C7H4Br2O2 |
| 평균 분자량 | 279.91 g/mol |
| 단동위원소 질량 | 277.85780357 g/mol |
| SMILES | O=Cc1cc(Br)cc(Br)c1O |
| InChIKey | JHZOXYGFQMROFJ-UHFFFAOYSA-N |
| PubChem CID | 7024 |
| ChEMBL | CHEMBL229251 |
| EC No. | 202-003-4 |
| DTXSID | DTXSID1021796 |
| 현지명 | 3,5-디브로모살리실알데히드 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 151 |
| 녹는점 | 82-83.5 °C (lit.) |
| 끓는 점 | 261.2±35.0 °C(Predicted) |
| 밀도 | 1.9661 (rough estimate) |
| 굴절률 | 1.4970 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 메탄올: 용해성25mg/mL, 투명, 노란색에서 갈색 |
| pKa(산도 계수) | 6.08±0.23(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 노란색에서 황갈색 |
| 용해도 | 메탄올 25mg/mL에 용해됩니다. 물에 불용성. |
| Merck | 14,3027 |
| BRN | 1424739 |
| InChI | 1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H |
| InChIKey | JHZOXYGFQMROFJ-UHFFFAOYSA-N |
| SMILES | Oc1c(Br)cc(Br)cc1C=O |
| NIST | 3,5-Dibromosalicylaldehyde(90-59-5) |
| EPA | Benzaldehyde, 3,5-dibromo-2-hydroxy- (90-59-5) |
화학적 성질
yellow to yellow-brown crystalline powder.3,5-Dibromosalicylaldehyde has an aromatic odor, and like salicylaldehyde, the compound colors the skin bright yellow. It is readily soluble in ether, benzene, chloroform, and hot alcohol. It imparts a yellow colour to cold water and is slightly soluble in boiling water, so it may be purified by distillation with steam. With the addition of sodium hydroxide, the brilliant yellow sodium salt separates; it is difficultly soluble in cold water or alcohol but more readily soluble when heated with these solvents.
안전 및 규제
| GHS 분류 | WarningH315 (92.5%): 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, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 12-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19749 |
| Hazard Classes and Categories | Skin Irrit. 2 (92.5%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | CU5609000 |
| 운송 번호(UN) | UN 3077 9 / PGIII |
| 관세 코드 | 29130000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39-24/25 |
| 포장분류 | III |
| 위험 등급 | 9Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3,5-Dibromosalicylaldehyde reacts with alkyl cyanoacetates in the presence of ammonium acetate to yield 4H- chromenes. It can be used in the synthesis of Schiff base and can be used as reactant for synthesis of Schiff base ligands which forms mononuclear complexes with copper(II), nickel(II), zinc(II) and cobalt(II).
일반 설명
3,5-Dibromosalicylaldehyde reacts with alkyl cyanoacetates in the presence of ammonium acetate to yield 4H- chromenes.