Indolin

Indoline

HCID 10328CAS 496-15-1

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Grundinformationen

Standard-SMILES: c1ccc2c(c1)CCN2
InChIKey: LPAGFVYQRIESJQ-UHFFFAOYSA-N
Summenformel: C8H9N
Durchschnittliche Molmasse: 119,16 g/mol
Monoisotopische Masse: 119,07349929

Überblick

Indoline is a member of indoles.

Namen und Bezeichner

Bevorzugter Name: Indoline
IUPAC: 2,3-dihydro-1H-indole
Lokaler Name: Indolin
Englischer Name: Indoline
Summenformel: C8H9N
Molmasse: 119.16

Namen und Synonyme

Indoline496-15-12,3-Dihydro-1H-indole2,3-DIHYDROINDOLE1H-Indole, 2,3-dihydro-6DPT9AB2NKCHEBI:43295DTXSID9052133RefChem:790979DTXCID4030702207-816-81-Azaindan

Weitere Namen anzeigen

IDNNDOLINE1H-IndolineIndoline>

DihydroindoleAzaindane1H-Indole, dihydro-30922-25-9MFCD00005705aza-indaneindoline-Indoline, 19

Datenbank-Bezeichner

CAS: 496-15-1
PubChem CID: 10328
DTXSID: DTXSID9052133
ChEMBL: CHEMBL388803
ChEBI: CHEBI:43295
UNII: 6DPT9AB2NK
EC Number: 207-816-8
Nikkaji: J40.156K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 12 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 101

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Nitrogen Compounds -> Indoles

Dye

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physical DescriptionBrown liquid; [Alfa Aesar MSDS]

Collision Cross Section120.8 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9052133]

Physikochemische Eigenschaften

Schmelzpunkt: -21 °C · -21 °C
Siedepunkt: 220 · 220-221 °C (lit.)
Dichte: 1.063 g/mL · 1.063 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.592(lit.)
Flammpunkt: 199 °F · 199 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 5 g/l; · 5g/l; lnsoluble in water, soluble in alcohol and oils. Poorly soluble in Propylene glycol.
pka: 5.2 · 5.20±0.20(Predicted)
Aggregatzustand: liquid (clear)
Farbe: clear dark brown
Geruch (Odor): a mild, delicate, but extremely tenacious floral odor
Wasserlöslichkeit: 5 g/L · 5 g/L (20 ºC)
BRN: 111915 · 111915
InChI: 1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
InChIKey: LPAGFVYQRIESJQ-UHFFFAOYSA-N
SMILES: C1Cc2ccccc2N1
CAS Datenbank: 496 · 496-15-1(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Indole, · 1H-Indole, 2,3-dihydro-(496-15-1)
EPA chemische Informationen: 1 H-Indole, · 1H-Indole, 2,3-dihydro- (496-15-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 18.2% (2 of 11) of reports.

Warning

H302 (54.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 1H-Indole, 2,3-dihydro-

1H-Indole, 2,3-dihydro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Indole.

Hazard Classes and CategoriesAcute Tox. 4 (54.5%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29339990
RTECS-Nr.: NL6906300
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 23-24/25-37/39-26
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1H-Indole, 2,3-dihydro-: ACTIVE

Anwendungen

VerwendenAs an indole derivative, Indoline can be used in the preparation of various medicinal compounds such as potential α1-adrenoceptor (α1-AR) antagonists.