2,5-디메틸인돌
2,5-디메틸인돌 · 2,5-DIMETHYL-1H-INDOLE · 2,5-DIMETHYLINDOLE · 2,5-Dimethylindole>Indole, 2,5-dimethyl- · 2,5-Dimethylindole 97% · 2,5-Dimethylindole,97% · 8. 2,5-Dimethylindole - · 1H-Indole, 2,5-dimethyl-
식별자 및 물리적 특성
| CAS No. | 1196-79-8 |
|---|---|
| 분자식 | C10H11N |
| 평균 분자량 | 145.2 g/mol |
| 단동위원소 질량 | 145.08914935 g/mol |
| SMILES | Cc1ccc2[nH]c(C)cc2c1 |
| InChIKey | ZFLFWZRPMDXJCW-UHFFFAOYSA-N |
| PubChem CID | 70965 |
| EC No. | 214-816-1 |
| DTXSID | DTXSID30152521 |
| 현지명 | 2,5-디메틸인돌 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 15.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 144 |
| LogP(분배 계수) | 3.02 |
| 녹는점 | 112-113 °C (lit.) |
| 끓는 점 | 254.33°C (rough estimate) |
| 밀도 | 1.0353 (rough estimate) |
| 굴절률 | 1.5000 (estimate) |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 17.75±0.30(Predicted) |
| 색상 | 황백색에서 옅은 분홍색 또는 연한 갈색 |
| InChI | 1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3 |
| InChIKey | ZFLFWZRPMDXJCW-UHFFFAOYSA-N |
| SMILES | Cc1ccc2[nH]c(C)cc2c1 |
| NIST | 1H-indole, 2,5-dimethyl-(1196-79-8) |
화학적 성질
Off-white to pale pink or light brown solid
안전 및 규제
| GHS 분류 | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 37/38-41 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-39 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Reactant in stereoselective preparation of substituted indoles via rhodium-catalyzed enantioselective coupling reaction of indoles with diazo compoundsReactant in stereoselective synthesis of indolines via palladium-catalyzed asymmetric hydrogenation of unprotected indolesReactant in enantioselective synthesis of fluorene derivatives via Friedel-Crafts reactionsReactant in preparation of bis-indolyldihydroxybenzoquinones by addition indoles to dichlorobenzoquinone promoted by Bronsted acidReactant in reaction with hydroxypyrazolines