Dimethyl bromomalonate
Dimethyl 2-bromomalonate · Dimethyl bromomalonate · DimethylBromomalonate>Dimethyl bromomalonate ,96% · Dimethyl bromomalonate ,98% · dimethyl 2-bromopropanedioate · DiMethyl broMoMalonate, GC 90% · Bromomalonic acid dimethyl ester · DiMethyl BroMoMalonate, 95.0%(GC)
식별자 및 물리적 특성
| CAS No. | 868-26-8 |
|---|---|
| 분자식 | C5H7BrO4 |
| 평균 분자량 | 211.01 g/mol |
| 단동위원소 질량 | 209.9527708 g/mol |
| SMILES | COC(=O)C(Br)C(=O)OC |
| InChIKey | NEMOJKROKMMQBQ-UHFFFAOYSA-N |
| PubChem CID | 70087 |
| EC No. | 212-775-4 |
| DTXSID | DTXSID60235811 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 129 |
| 끓는 점 | 105-108 °C/11 mmHg (lit.) |
| 밀도 | 1.601 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.460(lit.) |
| 인화점 | >230 °F |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 9.25±0.46(Predicted) |
| 색상 | 무색투명~연황색 |
| BRN | 971135 |
| InChI | 1S/C5H7BrO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3 |
| InChIKey | NEMOJKROKMMQBQ-UHFFFAOYSA-N |
| SMILES | COC(=O)C(Br)C(=O)OC |
화학적 성질
clear colorless to light yellow liquid
안전 및 규제
| GHS 분류 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 3265 8/PG 2 |
| 관세 코드 | 29171900 |
| 위험 문구(R) | 34-37 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36/37/39-45 |
| 포장분류 | III |
| 위험 등급 | 8Skin Corr. 1B |
| F 고인화성물질 | 19 |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
용도
Dimethyl bromomalonate may be used in the enantioselective synthesis of nitrocyclopropanes.
일반 설명
Dimethyl bromomalonate undergoes manganese(III)-promoted free-radical chain addition reaction with olefins, to yield dimethyl 2-bromoalkylmalonates. Organocatalyzed Michael addition of dimethyl bromomalonate to nitrostyrenes to yield synthetically useful nitrocyclopropanes has been reported. Dimethyl bromomalonate reacts readily with arylnitroso compounds to yield the corresponding N-aryl-C,C-dimethoxycarbonylnitrones.