5-chloro-1H-indole-3-carbaldehyde

HCID 2795374CAS 827-01-0

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Grundinformationen

Standard-SMILES: O=Cc1c[nH]c2ccc(Cl)cc12
InChIKey: YXEXOIGXNYITQH-UHFFFAOYSA-N
Summenformel: C9H6ClNO
Durchschnittliche Molmasse: 179,6 g/mol
Monoisotopische Masse: 179,01379149

Überblick

5-chloro-3-formylindole is a member of indoles.

Namen und Bezeichner

Bevorzugter Name: 5-chloro-1H-indole-3-carbaldehyde
IUPAC: 5-chloro-1H-indole-3-carbaldehyde
Englischer Name: 5-Chloroindole-3-carboxaldehyde
Summenformel: C9H6ClNO
Molmasse: 179.6

Namen und Synonyme

5-chloro-1H-indole-3-carbaldehydeRefChem:534326627-809-75-Chloroindole-3-carboxaldehyde827-01-0MFCD001752915-chloro-3-formylindole1H-Indole-3-carboxaldehyde, 5-chloro-5-chloro indole-3-carboxaldehydeSTK5046435-Chloroindole-3-carboxaldehyde, 98%SB14969

Weitere Namen anzeigen

TIMTEC-BB SBB0037565-CHLOROINDOLE-3-ALDEHYDE5-chloro-3-carboxaldehyde5-Chloro-indol-3-carbaldehyde5-Chloro-indole-3-carbaldehyde5-Chloro-3-indolecarboxaldehyde5-Chloro-1H-indol-3-carbaldehyde

AC-18162C3703EN300-1154005-chloroindole-3-carbaldehydeZ11624502005-chloro-1H-indole-3-carboxaldehydeBB 0259464SCHEMBL210595

Datenbank-Bezeichner

CAS: 827-01-0
PubChem CID: 2795374
DTXSID: DTXSID40383642
ChEMBL: CHEMBL4575856
ChEBI: CHEBI:220572
EC Number: 627-809-7
Nikkaji: J2.211.342I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 185

Physikochemische Eigenschaften

Schmelzpunkt: 213 · 213-216 °C (lit.)
Siedepunkt: 373.4 · 373.4±22.0 °C(Predicted)
Dichte: 1.431 · 1.431±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 14.59 · 14.59±0.30(Predicted)
Aggregatzustand: powder
Farbe: Light orange
BRN: 123794 · 123794
InChI: InChI=1S/C9H6ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
InChIKey: YXEXOIGXNYITQH-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Cl)C=C2)C(C=O)=C1
CAS Datenbank: 827 · 827-01-0(CAS DataBase Reference)

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 46 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: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Chloroindole-3-carboxaldehyde (5-Chloro-1H-indole-3-carboxaldehyde) may be used in the preparation of:5-chloroindole-3-carboxaldehyde isonicotinoyl hydrazine2′-[(5-chloro-1H-indol-3-yl)methyl-ene]-2-(1H-indol-3-yl)acetohydrazide5-chloro-3-(2,2-dibromovinyl)-1-(2-trimethylsilylethoxymethyl)indoleIt may also be used in the preparation of the following hydrazone derivatives: 5-chloroindole-3-carboxaldehyde 3-chlorobenzoylhydrazone5-chloroindole-3-carboxaldehyde 4-nitrobenzoylhydrazone5-chloroindole-3-carboxaldehyde 3-methylbenzoylhydrazone5-chloroindole-3-carboxaldehyde 4-methylbenzoylhydrazone