2,5-Dimethyl-1H-indol

2,5-Dimethyl-1H-indole

HCID 70965CAS 1196-79-8

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Grundinformationen

Standard-SMILES: Cc1ccc2[nH]c(C)cc2c1
InChIKey: ZFLFWZRPMDXJCW-UHFFFAOYSA-N
Summenformel: C10H11N
Durchschnittliche Molmasse: 145,2 g/mol
Monoisotopische Masse: 145,08914935

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethyl-1H-indole
IUPAC: 2,5-dimethyl-1H-indole
Lokaler Name: 2,5-Dimethyl-1H-indol
Englischer Name: 2,5-Dimethylindole
Summenformel: C10H11N
Molmasse: 145.2

Namen und Synonyme

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

Weitere Namen anzeigen

2,5-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 144

Experimentelle und physikochemische Eigenschaften

LogP3.02

Physikochemische Eigenschaften

Schmelzpunkt: 112 · 112-113 °C (lit.)
Siedepunkt: 254.33 °C · 254.33°C (rough estimate)
Dichte: 1.0353 · 1.0353 (rough estimate)
Brechungsindex: 1.5 · 1.5000 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Solid
pka: 17.75 · 17.75±0.30(Predicted)
Farbe: Off-white to pale pink or light brown
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
CAS Datenbank: 1196 · 1196-79-8(CAS DataBase Reference)
NIST chemische Informationen: 1 H-indole, · 1H-indole, 2,5-dimethyl-(1196-79-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 37/38-41
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant 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