5-Methylindole-3-carboxaldehyde

HCID 259187

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Grundinformationen

CAS: 52562-50-2
Standard-SMILES: Cc1ccc2[nH]cc(C=O)c2c1
InChIKey: ZTNQWTPWKNDRNF-UHFFFAOYSA-N
Summenformel: C10H9NO
Durchschnittliche Molmasse: 159,18 g/mol
Monoisotopische Masse: 159,06841391

Namen und Bezeichner

Bevorzugter Name: 5-Methylindole-3-carboxaldehyde
IUPAC: 5-methyl-1H-indole-3-carbaldehyde
Englischer Name: 5-Methylindole-3-carboxaldehyde
Summenformel: C10H9NO
Molmasse: 159.18

Namen und Synonyme

5-Methylindole-3-carboxaldehydeRefChem:537286625-879-35-methyl-1H-indole-3-carbaldehyde52562-50-2MFCD000227205-Methylindole-3-carboxyaldehyde5-methylindole-3-carbaldehyde5-METHYLINDOLE-3-ALDEHYDENSC888723-formyl-5-methylindoleSCHEMBL1094048

Weitere Namen anzeigen

NSC 88872AKOS JY2082657CBI-BB ZERO/0053135-Methyl-1H-indole-3-carboxaldehyde5-Methylindole-3-carboxaldehyde 98%

DTXSID602933503-Carboxaldehyde, 5-methylindole-ALBB-007648NSC-88872SBB013322STK5046831H-Indole-3-carbaldehyde, 5-methyl-AKOS004116765

Datenbank-Bezeichner

CAS: 52562-50-2
PubChem CID: 259187
DTXSID: DTXSID60293350
EC Number: 625-879-3
Nikkaji: J2.469.616B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 181

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-151 °C(lit.)
Siedepunkt: 348.2 · 348.2±22.0 °C(Predicted)
Dichte: 1.226 · 1.226±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 15.68 · 15.68±0.30(Predicted)
InChI: 1S/C10H9NO/c1-7-2-3-10-9(4-7)8(6-12)5-11-10/h2-6,11H,1H3
InChIKey: ZTNQWTPWKNDRNF-UHFFFAOYSA-N
SMILES: Cc1ccc2[nH]cc(C=O)c2c1
CAS Datenbank: 52562 · 52562-50-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

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, 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 40 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Methylindole-3-carboxaldehyde was used in the synthesis of novel flexible tripodal ligand derived from 3-methylindole and its mononuclear Zn(II),Cu(II), Ni(II), Hg(II) and Pd(II) complexes.