6-Chloro-1H-indole-3-carboxaldehyde

HCID 12614669

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Grundinformationen

CAS: 703-82-2
Standard-SMILES: O=Cc1c[nH]c2cc(Cl)ccc12
InChIKey: CTNIXLBHXMSZKL-UHFFFAOYSA-N
Summenformel: C9H6ClNO
Durchschnittliche Molmasse: 179,6 g/mol
Monoisotopische Masse: 179,0137915

Namen und Bezeichner

Bevorzugter Name: 6-Chloro-1H-indole-3-carboxaldehyde
IUPAC: 6-chloro-1H-indole-3-carbaldehyde
Englischer Name: 6-Chloroindole-3-carboxaldehyde
Summenformel: C9H6ClNO
Molmasse: 179.6

Namen und Synonyme

6-chloro-1H-indole-3-carbaldehyde6-chloro-1H-indole-3-carboxaldehydeDTXSID80504410RefChem:104370DTXCID70455220688-423-2703-82-26-Chloroindole-3-carboxaldehydeMFCD06657152C9H6ClNO1H-Indole-3-carboxaldehyde, 6-chloro-6-CHLORO-3-FORMYLINDOLE

Weitere Namen anzeigen

Tropisetron Impurity 276-Chloro-3-formyl-1H-indole6-fluoroindole-3-carboxaldhyde6-chloroindole-3-carboxaladehyde6-CHLOROINDOLE-3-CARBOXALDEHYDE 98%

6-chloroindole-3-carbaldehyde6-Chloro Indole-3-Carbaldehyde6-Chloro-3-indolecarboxaldehydeSCHEMBL6395906-Chloro-3-indolecarboxaldehydCHEMBL3622752SCHEMBL27727436SCHEMBL29958078

Datenbank-Bezeichner

CAS: 703-82-2
PubChem CID: 12614669
DTXSID: DTXSID80504410
ChEMBL: CHEMBL3622752
ChEBI: CHEBI:222760
EC Number: 688-423-2

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: 2 · 2-3 °C
Siedepunkt: 373.4 · 373.4±22.0 °C(Predicted)
Dichte: 1.431 · 1.431±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 14.6 · 14.60±0.30(Predicted)
Aggregatzustand: Powder
Farbe: Pale brown
Wasserlöslichkeit: Slightly soluble in water
InChI: 1S/C9H6ClNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
InChIKey: CTNIXLBHXMSZKL-UHFFFAOYSA-N
SMILES: ClC1=CC2=C(C(C=O)=CN2)C=C1
CAS Datenbank: 703 · 703-82-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.