2-chloro-1H-indole-3-carbaldehyde
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Grundinformationen
- CAS
5059-30-3- 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 StruktureigenschaftenWird ergänzt
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 32,9 Ų
- 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
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
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.
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