2,5-디메틸인돌

2,5-Dimethyl-1H-indole

HCID 70965CAS 1196-79-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc2[nH]c(C)cc2c1
InChIKey: ZFLFWZRPMDXJCW-UHFFFAOYSA-N
분자식: C10H11N
평균 분자량: 145.2 g/mol
단동위원소 질량: 145.08914935

이름 및 식별자

우선 이름: 2,5-Dimethyl-1H-indole
IUPAC: 2,5-dimethyl-1H-indole
현지명: 2,5-디메틸인돌
영어명: 2,5-Dimethylindole
분자식: C10H11N
분자량: 145.2

이름 및 동의어

2,5-Dimethyl-1H-indole2,5-Dimethylindole1196-79-8ETU94V283MEINECS 214-816-1DTXSID30152521RefChem:444510DTXCID1075012214-816-11H-Indole, 2,5-dimethyl-Indole, 2,5-dimethyl-MFCD00005621

이름 더 보기

2,5-디메틸인돌2,5-Dimethylindole>Indole, 2,5-dimethyl-2,5-Dimethylindole 97%2,5-Dimethylindole,97%8. 2,5-Dimethylindole -

UNII-ETU94V283M2,5-dimethyl indoleSCHEMBL755812,5-Dimethyl-1H-indole #BIDD:GT02992,5-Dimethyl-Indole2,5-Dimethylindole, 97%orb3030183

데이터베이스 식별자

CAS: 1196-79-8
PubChem CID: 70965
DTXSID: DTXSID30152521
UNII: ETU94V283M
EC Number: 214-816-1
Nikkaji: J45.615B

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 15.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 144

실험 및 물리화학적 성질

LogP3.02

물리화학적 성질

녹는점: 112 · 112-113 °C (lit.)
끓는 점: 254.33 °C · 254.33°C (rough estimate)
밀도: 1.0353 · 1.0353 (rough estimate)
굴절률: 1.5 · 1.5000 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 17.75 · 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: 1 H-indole, · 1H-indole, 2,5-dimethyl-(1196-79-8)

화학적 성질

Off-white to pale pink or light brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
위험 참고 사항: Irritant
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant 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