1,1,2-트리메틸-1H-벤즈[e]인돌

2,3,3-Trimethylbenzoindolenine

HCID 170530CAS 41532-84-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1=Nc2ccc3ccccc3c2C1(C)C
InChIKey: WJZSZXCWMATYFX-UHFFFAOYSA-N
분자식: C15H15N
평균 분자량: 209.29 g/mol
단동위원소 질량: 209.12044948

이름 및 식별자

우선 이름: 2,3,3-Trimethylbenzoindolenine
IUPAC: 1,1,2-trimethylbenzo[e]indole
현지명: 1,1,2-트리메틸-1H-벤즈[e]인돌
영어명: 1,1,2-Trimethyl-1H-benz[e]indole
분자식: C15H15N
분자량: 209.29

이름 및 동의어

41532-84-71,1,2-TRIMETHYL-1H-BENZO[E]INDOLE1,1,2-TRIMETHYL-1H-BENZ[E]INDOLE1,1,2-Trimethylbenz[e]indole2,3,3-trimethylbenzoindolenine2,3,3-Trimethyl-4,5-benzo-3H-indole1H-BENZ[E]INDOLE, 1,1,2-TRIMETHYL-1H-Benz(e)indole, 1,1,2-trimethyl-EINECS 255-429-81,1,2-Trimethyl-1H-benz(e)indole1,1-2-Trimethyl-1H-benz(e)indoleF56431T911

이름 더 보기

1,1,2-트리메틸-1H-벤즈[e]인돌TMBIIR-12,3,3-Trimethyl-3H-benz[e]indole1,1,2-TRIMETHYLBENZE[E]INDOLE1,1,2-Trimethyl-1H-benzoindole1,1,2-Trimethylbenzo[e]indolenine

1,1,2-trimethyl-1h-benzo(e)indole1,1,2-TRIMETHYLBENZ(E)INDOLE2,3,3-TRIMETHYL-3H-BENZ(E)INDOLERefChem:441594255-429-81,1,2-trimethylbenzo[e]indoleMFCD00082627DTXSID4044668

데이터베이스 식별자

CAS: 41532-84-7
PubChem CID: 170530
DTXSID: DTXSID4044668
ChEMBL: CHEMBL1405775
UNII: F56431T911
EC Number: 255-429-8
Nikkaji: J28.051H

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 12.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 16
형식 전하: 0
복잡도: 315

실험 및 물리화학적 성질

Collision Cross Section145.8 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4044668]

물리화학적 성질

녹는점: 111 · 111-117 °C
끓는 점: 338.66 °C · 338.66°C (rough estimate)
밀도: 0.7 · 0.7
굴절률: 1.572 · 1.5720 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 불용성(20°C)
물리적 상태: 결정성 분말
산도 계수 (pKa): 5.77 · 5.77±0.40(Predicted)
색상: 노란색에서 갈색으로
수용성: 불용성(20℃)
BRN: 153709 · 153709
InChI: InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3
InChIKey: WJZSZXCWMATYFX-UHFFFAOYSA-N
SMILES: N1C2=C(C3=CC=CC=C3C=C2)C(C)(C)C=1C
EPA: 1 H-Benz[e]indole, · 1H-Benz[e]indole, 1,1,2-trimethyl- (41532-84-7)

화학적 성질

yellow to brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 08-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23802

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29339900
risk_code: 36/37/38-45
hazard_code: Xi,T
safety_code: 26-36-53-45-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1H-Benz[e]indole, 1,1,2-trimethyl-: ACTIVE

응용 분야 · 1건

용도1,1,2-Trimethyl-1H-benzo[e]indole can be used as an indole pH fluorescent probe and can be used for intracellular pH detection and cell marking. It can also be used as a novel nanocarrier-based near-infrared optical probes for in-vivo tumor imaging.