CAS 694-32-6 1-Methylimidazolidin-2-one (HCID 567600)

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Grundinformationen

CAS: 694-32-6
Standard-SMILES: CN1CCNC1=O
InChIKey: JTPZTKBRUCILQD-UHFFFAOYSA-N
Summenformel: C4H8N2O
Durchschnittliche Molmasse: 100,12 g/mol
Monoisotopische Masse: 100,06366288

Namen und Bezeichner

Bevorzugter Name: 1-Methylimidazolidin-2-one
IUPAC: 1-methylimidazolidin-2-one
Englischer Name: 1-Methyl-2-imidazolidinone
Summenformel: C4H8N2O
Molmasse: 100.12

Namen und Synonyme

1-Methylimidazolidin-2-one694-32-61-Methyl-2-imidazolidinone2-Imidazolidinone, 1-methyl-1-Methyl-2-imidazolidoneDTXSID30219522RefChem:434629DTXCID80142013695-314-3InChI=1/C4H8N2O/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7MFCD00800601N-Methyl-2-imidazolidone

Weitere Namen anzeigen

AKOS 251-Methyl-2-imidazilidinone1-methyl-2-imidazolelineone1-Methyl-2-imidazolidinone 97%1-Methyl-2-imidazolidinone, 98+%

N-methylimidazolidin-2-one1-Methyl-imidazolidin-2-oneCS-W0055071-Methyl-2-imidazolidinone, AldrichCPRZ3360799283-Methylimidazolidin-2-oneN-methylimidazolidinoneN-Methyl-1,3-propanediamine cyclic Urea

Datenbank-Bezeichner

CAS: 694-32-6
PubChem CID: 567600
DTXSID: DTXSID30219522
EC Number: 695-314-3
Nikkaji: J510.695H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 91,7

Physikochemische Eigenschaften

Schmelzpunkt: 122 · 122-123℃ (benzene )
Siedepunkt: 100 · 100-190℃ (13 Torr)
Dichte: 1.1275 · 1.1275 (rough estimate)
Brechungsindex: 1.488 · 1.4880 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Crystalline Solid
pka: 14.39 · 14.39±0.20(Predicted)
Farbe: Off-white to beige
InChI: InChI=1S/C4H8N2O/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)
InChIKey: JTPZTKBRUCILQD-UHFFFAOYSA-N
SMILES: C1(=O)N(C)CCN1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 2811
hs_code: 29339900
risk_code: 36/38-21/22-51/53-43-36-22
hazard_code: Xn,N
safety_code: 36/37/39-26-61-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden1-Methyl-2-imidazolidinone is an imidazole derivative used in the preparation of chelated carbene complexes as well as in bioactive compounds such as potent HIV integrase inhibitors active against raltegravir-resistant viruses.