1,1,2-Trimethyl-1H-benz[e]indol

2,3,3-Trimethylbenzoindolenine

HCID 170530CAS 41532-84-7

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Grundinformationen

Standard-SMILES: CC1=Nc2ccc3ccccc3c2C1(C)C
InChIKey: WJZSZXCWMATYFX-UHFFFAOYSA-N
Summenformel: C15H15N
Durchschnittliche Molmasse: 209,29 g/mol
Monoisotopische Masse: 209,12044948

Namen und Bezeichner

Bevorzugter Name: 2,3,3-Trimethylbenzoindolenine
IUPAC: 1,1,2-trimethylbenzo[e]indole
Lokaler Name: 1,1,2-Trimethyl-1H-benz[e]indol
Englischer Name: 1,1,2-Trimethyl-1H-benz[e]indole
Summenformel: C15H15N
Molmasse: 209.29

Namen und Synonyme

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

Weitere Namen anzeigen

TMBIIR-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 12,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 16
Formalladung: 0
Komplexität: 315

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-117 °C
Siedepunkt: 338.66 °C · 338.66°C (rough estimate)
Dichte: 0.7 · 0.7
Brechungsindex: 1.572 · 1.5720 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: insoluble (20°C)
Aggregatzustand: Crystalline Powder
pka: 5.77 · 5.77±0.40(Predicted)
Farbe: Yellow to brown
Wasserlöslichkeit: insoluble (20 ºC)
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
CAS Datenbank: 41532 · 41532-84-7(CAS DataBase Reference)
EPA chemische Informationen: 1 H-Benz[e]indole, · 1H-Benz[e]indole, 1,1,2-trimethyl- (41532-84-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

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

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen · 1 Eintrag

Verwenden1,1,2-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.