Indole-4-carboxaldehyde

HCID 333703CAS 1074-86-8

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Grundinformationen

Standard-SMILES: O=Cc1cccc2[nH]ccc12
InChIKey: JFDDFGLNZWNJTK-UHFFFAOYSA-N
Summenformel: C9H7NO
Durchschnittliche Molmasse: 145,16 g/mol
Monoisotopische Masse: 145,05276384

Überblick

Indole-4-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as an algal metabolite. It is a member of indoles and a heteroarenecarbaldehyde.

Namen und Bezeichner

Bevorzugter Name: Indole-4-carboxaldehyde
IUPAC: 1H-indole-4-carbaldehyde
Englischer Name: Indole-4-carboxaldehyde
Summenformel: C9H7NO
Molmasse: 145.16

Namen und Synonyme

Indole-4-carboxaldehyde1074-86-81H-Indole-4-carbaldehydeindole-4-carbaldehydeCHEBI:143235DTXSID40318838RefChem:148200DTXCID30269961625-162-5JFDDFGLNZWNJTK-UHFFFAOYSA-N4-Formylindole1H-Indole-4-carboxaldehyde

Weitere Namen anzeigen

4-FLUOROINDOLENSC 337264e-4-carboxaLRARECHEM AH BS 0110

4-Indole-carboxaldehydeMFCD016322214-Indolecarbaldehyde4-Formyl-1H-indole1H-indol-4-carbaldehyde4-formylindolINDOLE-4-ALDEHYDENSC337264

Datenbank-Bezeichner

CAS: 1074-86-8
PubChem CID: 333703
DTXSID: DTXSID40318838
ChEBI: CHEBI:143235
EC Number: 625-162-5
Nikkaji: J1.412.229J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 139 · 139-143 °C(lit.)
Siedepunkt: 339.1 · 339.1±15.0 °C(Predicted)
Dichte: 1.278 · 1.278±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 10 mg/ml; · DMF: 10 mg/ml; DMSO: 3 mg/ml; Ethanol: 10 mg/ml; Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/ml
pka: 15.84 · 15.84±0.30(Predicted)
Aggregatzustand: powder to crystal
Farbe: Light yellow to Brown
Wasserlöslichkeit: Soluble in ethanol and acetone. Insoluble in water.
InChI: InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
InChIKey: JFDDFGLNZWNJTK-UHFFFAOYSA-N
SMILES: N1C2=C(C(C=O)=CC=C2)C=C1
CAS Datenbank: 1074 · 1074-86-8(CAS DataBase Reference)
NIST chemische Informationen: 1 H-indole-4-carboxaldehyde · 1H-indole-4-carboxaldehyde(1074-86-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (86%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (86%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 22-36-43
hazard_code: Xn,Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIndole-4-carboxaldehyde is usually used as reactant in Biginelli reaction,preparation of antitumor agents,intramolecular Friedel-Crafts acylation,preparation of inhibitors of cell division in E. Coli,synthesis of Hantzsch pyridine-containing Schiff bases.