2-Methyl-1H-imidazole-4-carboxaldehyde

HCID 2795878

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Grundinformationen

CAS: 35034-22-1
Standard-SMILES: Cc1ncc(C=O)[nH]1
InChIKey: ZWULFIBGPXWGFG-UHFFFAOYSA-N
Summenformel: C5H6N2O
Durchschnittliche Molmasse: 110,11 g/mol
Monoisotopische Masse: 110,04801281

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-1H-imidazole-4-carboxaldehyde
IUPAC: 2-methyl-1H-imidazole-5-carbaldehyde
Englischer Name: 2-Methyl-1H-imidazole-4-carbaldehyde
Summenformel: C5H6N2O
Molmasse: 110.11

Namen und Synonyme

2-METHYL-1H-IMIDAZOLE-4-CARBOXALDEHYDERefChem:474953690-393-02-Methyl-1H-imidazole-4-carbaldehyde35034-22-12-methyl-1H-imidazole-5-carbaldehyde2-Methylimidazole-5-carboxaldehydeMFCD001737252-methylimidazole-4-carbaldehyde4-Formyl-2-methyl-1H-imidazole2-methyl-4-formylimidazole4-formyl-2-methylimidazole

Weitere Namen anzeigen

2-Methyl-4-Formybenzoate4(5)-FORMYL-2-METHYLIMIDAZOLE-Methylimidazole-5-Carboxaldehyde6-iodo-1H-indazole-3-carbaldehyde2-METHYLIMIDAZOLE-4-CARBOXALDEHYDE

2-methyl-4-imidazolecarboxaldehyde2-Methyl-1H-imidazole-5-carboxaldehyde1H-Imidazole-4-carboxaldehyde, 2-methyl-2-METHYL-3H-IMIDAZOLE-4-CARBALDEHYDESCHEMBL568671SCHEMBL632957SCHEMBL9415927SCHEMBL16296078

Datenbank-Bezeichner

CAS: 35034-22-1
PubChem CID: 2795878
DTXSID: DTXSID70383812
EC Number: 690-393-0
Nikkaji: J1.981.908F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 94,4

Physikochemische Eigenschaften

Schmelzpunkt: 165 °C · 165 °C
Siedepunkt: 368.1 · 368.1±15.0 °C(Predicted)
Dichte: 1.238 · 1.238±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 11.61 · 11.61±0.10(Predicted)
Farbe: Light yellow
InChI: InChI=1S/C5H6N2O/c1-4-6-2-5(3-8)7-4/h2-3H,1H3,(H,6,7)
InChIKey: ZWULFIBGPXWGFG-UHFFFAOYSA-N
SMILES: C1(C)NC(C=O)=CN=1
CAS Datenbank: 35034 · 35034-22-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, 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.