2-chloro-1H-indole-3-carbaldehyde

HCID 314791CAS 5059-30-3

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Grundinformationen

Standard-SMILES: O=Cc1c(Cl)[nH]c2ccccc12
InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N
Summenformel: C9H6ClNO
Durchschnittliche Molmasse: 179,6 g/mol
Monoisotopische Masse: 179,0137915

Namen und Bezeichner

Bevorzugter Name: 2-chloro-1H-indole-3-carbaldehyde
IUPAC: 2-chloro-1H-indole-3-carbaldehyde
Englischer Name: 2-Chloro-1H-indole-3-carbaldehyde
Summenformel: C9H6ClNO
Molmasse: 179.6

Namen und Synonyme

2-chloro-1H-indole-3-carbaldehydeDTXSID90310948RefChem:468534DTXCID90262074641-165-45059-30-32-Chloro-indole-3-carbaldehyde2-CHLOROINDOLE-3-CARBOXALDEHYDE2-chloroindole-3-carbaldehyde2-chloro-1h-indole-3-carboxaldehydeMFCD001116202-Chloro-3-formyl-1H-indole

Weitere Namen anzeigen

2-Chloroindole-3-carboxaldehyde,97%2-Chloroindole-3-carboxaldehyde, 97%

1H-INDOLE-3-CARBOXALDEHYDE, 2-CHLORO-NSC2345222-chloro-3-formylindolSCHEMBL1093112RARECHEM AK ML 0105SCHEMBL299537092-chloroindole -3-carboxaldehydeXYSSNBNFOBVMAU-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 5059-30-3
PubChem CID: 314791
DTXSID: DTXSID90310948
EC Number: 641-165-4
Nikkaji: J387.072C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
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: 212 ℃ · ca 212℃
Siedepunkt: 364.7 · 364.7±22.0 °C(Predicted)
Dichte: 1.431 · 1.431±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 13.9 · 13.90±0.30(Predicted)
Aggregatzustand: solid
Farbe: Yellow to brown
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C9H6ClNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C=O)=C1Cl
CAS Datenbank: 5059 · 5059-30-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 4 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIt is used as pharmaceutical intermediates. It is used in the synthesis of indole phytoalexin cyclobrassinon. And also in unprecedented chemical structure and biomimetic synthesis of erucalexin, a phytoalexin from the wild crucifer Erucastrum gallicum.