2,3,3-Trimethyl-3H-indol

3H-Indole, 2,3,3-trimethyl-

HCID 15427CAS 1640-39-7

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Grundinformationen

Standard-SMILES: CC1=Nc2ccccc2C1(C)C
InChIKey: FLHJIAFUWHPJRT-UHFFFAOYSA-N
Summenformel: C11H13N
Durchschnittliche Molmasse: 159,23 g/mol
Monoisotopische Masse: 159,10479942

Namen und Bezeichner

Bevorzugter Name: 3H-Indole, 2,3,3-trimethyl-
IUPAC: 2,3,3-trimethylindole
Lokaler Name: 2,3,3-Trimethyl-3H-indol
Englischer Name: 2,3,3-Trimethylindolenine
Summenformel: C11H13N
Molmasse: 159.23

Namen und Synonyme

2,3,3-Trimethylindolenine1640-39-72,3,3-TRIMETHYL-3H-INDOLE3H-Indole, 2,3,3-trimethyl-DTXSID9049403CCRIS 6607EINECS 216-685-6NSC 65633AI3-51456DTXCID8029363RefChem:5056532,3,3Trimethyl3Hindole

Weitere Namen anzeigen

Indolenine2,3,3-TrimethylindolineenineTRIMETHYLINDOLENINEJACS-1640-39-72,3,3-TrimethyLAKOS BBS-00006367RARECHEM AH BS 0130

3HIndole, 2,3,3trimethyl216-685-62,3,3-trimethylindoleMFCD00005724NSC656332,3,3-trimethyl-indole2,3-Trimethyl-3H-indoleNSC-65633

Datenbank-Bezeichner

CAS: 1640-39-7
PubChem CID: 15427
DTXSID: DTXSID9049403
ChEMBL: CHEMBL2393311
EC Number: 216-685-6
Nikkaji: J112.922H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 12,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 215

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Physical DescriptionYellow or orange liquid; mp = 6-8 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 6 · 6-8°C
Siedepunkt: 228 · 228-229 °C744 mm Hg(lit.)
Dichte: 0.992 g/mL · 0.992 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.549(lit.)
Flammpunkt: 200 °F · 200 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in chloroform, toluene or dichlorobenzene.
Aggregatzustand: Liquid
pka: 6.33 · 6.33±0.40(Predicted)
Farbe: Clear yellow to red-brown
BRN: 119740 · 119740
InChI: InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
InChIKey: FLHJIAFUWHPJRT-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C)(C)C=1C
CAS Datenbank: 1640 · 1640-39-7(CAS DataBase Reference)
NIST chemische Informationen: 3 H-Indole, · 3H-Indole, 2,3,3-trimethyl-(1640-39-7)
EPA chemische Informationen: 3 H-Indole, · 3H-Indole, 2,3,3-trimethyl- (1640-39-7)

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 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.