5-Methyl-1H-imidazole-4-carbaldehyde

HCID 2795887CAS 68282-53-1

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Grundinformationen

Standard-SMILES: Cc1[nH]cnc1C=O
InChIKey: KMWCSNCNHSEXIF-UHFFFAOYSA-N
Summenformel: C5H6N2O
Durchschnittliche Molmasse: 110,116 g/mol
Monoisotopische Masse: 110,04801281

Namen und Bezeichner

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

Namen und Synonyme

4-METHYL-1H-IMIDAZOLE-5-CARBALDEHYDESB 01366ZINC00164641392154_ALDRICH4-METHYL-5-FORMYLIMIDAZOLE4-FORMYL-5-METHYLIMIDAZOLE5-FORMYL-4-METHYLIMIDAZOLE5-Formyl-4-methyl-1H-imidazole4-METHYL-5-IMIDAZOLECARBALDEHYDE4-METHYL-5-IMIDAZOLECARBOXALDEHYDE

Datenbank-Bezeichner

CAS: 68282-53-1
PubChem CID: 2795887
DTXSID: DTXSID90383814
EC Number: 628-936-0
Nikkaji: J913.373I

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

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-170 °C (lit.)
Siedepunkt: 362.8 · 362.8±22.0 °C(Predicted)
Dichte: 1.238 · 1.238±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 11.48 · 11.48±0.10(Predicted)
Aggregatzustand: powder
Farbe: Faint orange
Wasserlöslichkeit: Soluble in water, (23 g/L) (25°C).
InChI: InChI=1S/C5H6N2O/c1-4-5(2-8)7-3-6-4/h2-3H,1H3,(H,6,7)
InChIKey: KMWCSNCNHSEXIF-UHFFFAOYSA-N
SMILES: C1NC(C=O)=C(C)N=1
CAS Datenbank: 68282 · 68282-53-1(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 45 reports by companies from 5 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: 29332900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methyl-5-imidazolecarboxaldehyde is suitable for use in the synthesis of the following:1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]-propan-2-ol (BIPO).1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propane (BIP).{acetatoaqua[[(4-methylimidazol-5-yl)methylene]histamine]-copper(II)} perchlorate.Schiff base condensates with tris(2-aminoethyl)amine (tren) or tris(3-aminopropyl)amine (trpn).It may be used in the synthesis of the following:Imidazolate-based metal organic framework (MOF) membrane.3,11-bis(4-imidazolylmethyl)-7-methyl-3,7,11,17-tetraazabicyclo[11.3.1]hepta-deca-1(17),13,15-triene, a 4-imidazolyl derivative of a 14-membered tetraazamacrocycle.Cu(II) eight and six coordinate compounds.