2-브로모-5-플루오로벤즈알데히드
2-브로모-5-플루오로벤즈알데히드 · 2-BROMO-5-FLUOROBENZALDHYDE · 2-bromo-5-fluorobenzaldehydy · 2-BROMO-5-FLUOROBENZALDEHYDE · 5-Fluoro-2-Bromo benzaldehyde · Benzaldehyde, 2-broMo-5-fluoro- · 2-Bromo-5-fluorobenzaldehyde 96% · 2-Bromo-5-fluorobenzaldehyde >2-Bromo-5-fluorobenzaldehyde ,98%
식별자 및 물리적 특성
| CAS No. | 94569-84-3 |
|---|---|
| 분자식 | C7H4BrFO |
| 평균 분자량 | 203.01 g/mol |
| 단동위원소 질량 | 201.94295507 g/mol |
| SMILES | O=Cc1cc(F)ccc1Br |
| InChIKey | CJUCIKJLMFVWIS-UHFFFAOYSA-N |
| PubChem CID | 2773321 |
| EC No. | 619-047-9 |
| DTXSID | DTXSID40378371 |
| 현지명 | 2-브로모-5-플루오로벤즈알데히드 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 129 |
| 녹는점 | 51-56 °C (lit.) |
| 끓는 점 | 225.8±20.0 °C(Predicted) |
| 밀도 | 1.670±0.06 g/cm3(Predicted) |
| 인화점 | 190 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 메탄올에 용해됩니다. |
| 물리적 상태 | powder to lump |
| 색상 | White to Orange to Green |
| InChI | InChI=1S/C7H4BrFO/c8-7-2-1-6(9)3-5(7)4-10/h1-4H |
| InChIKey | CJUCIKJLMFVWIS-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC(F)=CC=C1Br |
화학적 성질
White to light yellow solid
안전 및 규제
| GHS 분류 | DangerH301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (11.1%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29130000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37/39-24/25 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Bromo-5-fluorobenzaldehyde is used as a precursor for the synthesis of 5-fluoro-3-substituted benzoxaboroles, which is used in material science as molecular receptors, building block in crystal engineering, as steroid conjugates for molecular imprinting , dyes and biosensors of alpha hydroxyl carboxylic acids. It is also used in the synthesis of 5-arylindazolo[3,2-b]quinazolin-7(5H)-one by reacting with 2-amino-N'-arylbenzohydrazide in the presence of Copper(I) bromide by the Ullmann-type reaction.
일반 설명
2-Bromo-5-fluorobenzaldehyde can be prepared by reacting 2-bromo-5-fluorotoluene with N-bromosuccinimide. Its crystals exhibit monoclinic crystal system and space group P21/c.