2-페닐린돌
2-Phenylindole
기본 정보
- CAS
948-65-2- 표준 SMILES
c1ccc(-c2cc3ccccc3[nH]2)cc1- InChIKey
KLLLJCACIRKBDT-UHFFFAOYSA-N- 분자식
- C14H11N
- 평균 분자량
- 193.24 g/mol
- 단동위원소 질량
- 193.08914936
개요
2-phenyl-1H-indole is a phenylindole.
이름 및 식별자
- 우선 이름
- 2-Phenylindole
- IUPAC
- 2-phenyl-1H-indole
- 현지명
- 2-페닐린돌
- 영어명
- 2-Phenylindole
- 분자식
- C14H11N
- 분자량
- 193.24
이름 및 동의어
2-Phenylindole2-PHENYL-1H-INDOLE948-65-21H-Indole, 2-phenyl-Indole, 2-phenyl-Stabilizer Ialpha-PhenylindoleMQD44HV3P1NSC-15776DTXSID80613431H-Indole, 2-phenylRefChem:89089
이름 더 보기
2-페닐린돌1H-Indole,2-phenyl-NSC 15776stabilizeri-PhenylindoleA-PHENYLINDOLa-Phenylindole2-phenyl-indol
DTXCID3048940213-436-3PhenylindoleMFCD000056082-PHENYL INDOLE.alpha.-Phenylindole2-phenylindolTimTec1_005424
데이터베이스 식별자
- CAS
948-65-2- PubChem CID
- 13698
- DTXSID
DTXSID8061343- ChEMBL
CHEMBL75756- ChEBI
CHEBI:113541- UNII
- MQD44HV3P1
- EC Number
- 213-436-3
- Nikkaji
- J36.864D
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 15.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 207
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Indoles
SpringerMaterials PropertiesLuminescence
Solubility0.7 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionPowder; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 188 · 188-190 °C (lit.)
- 끓는 점
- 250 °C/10 · 250 °C/10 mmHg (lit.)
- 밀도
- 1.1061 · 1.1061 (rough estimate)
- 굴절률
- 1.585 · 1.5850 (estimate)
- 인화점
- 250 °C/10mm · 250°C/10mm
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- almost transparency in Methanol
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 16.8 · 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
- 1 H-Indole, · 1H-Indole, 2-phenyl-(948-65-2)
- EPA
- 1 H-Indole, · 1H-Indole, 2-phenyl- (948-65-2)
화학적 성질
off-white to beige or slightly green powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.
Danger
H315 (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.
유해성 정보
Regulatory InformationChemical: 1H-Indole, 2-phenyl-
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See 3-Methylindole.
Hazard Classes and CategoriesSkin Irrit. 2 (93.3%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NM1272500
- HS 번호
- 29309090
- risk_code
- 37/38-41
- hazard_code
- Xi
- safety_code
- 26-39
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information1H-Indole, 2-phenyl-: ACTIVE
응용 분야
용도Reactant 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 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.
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