2-페닐린돌
2-페닐린돌 · 2-PHENYL-1H-INDOLE · 1H-Indole,2-phenyl- · NSC 15776 · stabilizeri · Stabilizer I · -Phenylindole · A-PHENYLINDOL
식별자 및 물리적 특성
| CAS No. | 948-65-2 |
|---|---|
| 분자식 | C14H11N |
| 평균 분자량 | 193.24 g/mol |
| 단동위원소 질량 | 193.08914935 g/mol |
| SMILES | c1ccc(-c2cc3ccccc3[nH]2)cc1 |
| InChIKey | KLLLJCACIRKBDT-UHFFFAOYSA-N |
| PubChem CID | 13698 |
| ChEMBL | CHEMBL75756 |
| ChEBI | CHEBI:113541 |
| EC No. | 213-436-3 |
| DTXSID | DTXSID8061343 |
| 현지명 | 2-페닐린돌 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 극성 표면적 | 15.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 207 |
| 물질 분류 | Nitrogen Compounds -> Indoles |
| SpringerMaterials Properties | Luminescence |
| 용해도 | 0.7 [ug/mL] (The mean of the results at pH 7.4)almost transparency in Methanol |
| Physical Description | Powder[Alfa Aesar MSDS] |
| 녹는점 | 188-190 °C (lit.) |
| 끓는 점 | 250 °C/10 mmHg (lit.) |
| 밀도 | 1.1061 (rough estimate) |
| 굴절률 | 1.5850 (estimate) |
| 인화점 | 250°C/10mm |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 16.80±0.30(Predicted) |
| 색상 | 미색~베이지색 또는 약간 녹색 |
| InChI | 1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H |
| InChIKey | KLLLJCACIRKBDT-UHFFFAOYSA-N |
| SMILES | c1ccc(cc1)-c2cc3ccccc3[nH]2 |
| NIST | 1H-Indole, 2-phenyl-(948-65-2) |
| EPA | 1H-Indole, 2-phenyl- (948-65-2) |
화학적 성질
off-white to beige or slightly green powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.DangerH315 (93.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1H-Indole, 2-phenyl- |
| 유해성 요약 | May cause irritation[Alfa Aesar MSDS] See 3-Methylindole. |
| Hazard Classes and Categories | Skin Irrit. 2 (93.3%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NM1272500 |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 37/38-41 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-39 |
| 위험 등급 | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Reactant for preparation of: • ;Oxopyrrolidine analogs via iodine-catalyzed Markovnikov addition1• ;Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2• ;Organic light emitting diodes (OLEDs)3• ;Anti inflammatory agents4• ;Potential cyclooxygenase-1 (COX-1)/cyclooxygenase-2 (COX-2) inhibitors5• ;Agents for cancer and malaria therapy6• ;Antifungal and antibacterial agents7• ;Fluorescent probes8Reactant in:• ;Difluorohydroxylation reactions†• ;Mannich-type reactions†
제조 및 합성 방법
제조 방법
2-phenylindole is prepared by condensing phenylhydrazine and acetophenone, and then closing the ring in the presence of zinc chloride. or it can be prepared by heating bromoacetophenone with excess aniline, or heating N-(2-methylphenyl)benzamide and sodium ethoxide at 360-380℃ in isolation from air.