CAS 5918-93-4 2-Hydroxyimidazole (HCID 22208)

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Grundinformationen

CAS: 5918-93-4
Standard-SMILES: O=c1[nH]cc[nH]1
InChIKey: AICIYIDUYNFPRY-UHFFFAOYSA-N
Summenformel: C3H4N2O
Durchschnittliche Molmasse: 84,08 g/mol
Monoisotopische Masse: 84,03236275

Überblick

1,3-dihydro-2H-imidazol-2-one is an imidazolinone.

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxyimidazole
IUPAC: 1,3-dihydroimidazol-2-one
Englischer Name: 1,3-Dihydroimidazol-2-one
Summenformel: C3H4N2O
Molmasse: 84.08

Namen und Synonyme

1,3-Dihydroimidazol-2-one5918-93-42-Hydroxyimidazole4-Imidazolin-2-one1,3-Dihydro-2H-imidazol-2-oneShell SD-85912H-imidazol-2-one, 1,3-dihydro-ENT-27439NSC 111046SD 85912,3-dihydro-1H-imidazol-2-onehydroxy imidazole

Weitere Namen anzeigen

1H-imidazol-2(3H)-onesd8591FS005032NSC111046

BRN 0105774AI3-27439DTXSID40207910C658O375NLNSC-111046CHEBI:51022PRETOMANID METABOLITE M505-24-01-00299 (Beilstein Handbook Reference)

Datenbank-Bezeichner

CAS: 5918-93-4
PubChem CID: 22208
DTXSID: DTXSID40207910
ChEBI: CHEBI:51022
UNII: C658O375NL
EC Number: 852-506-3
Nikkaji: J9.589C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 41,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 87

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 240 · 240-243 °C
Dichte: 1.191 · 1.191±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 12.2 · 12.20±0.70(Predicted)
InChI: InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
InChIKey: AICIYIDUYNFPRY-UHFFFAOYSA-N
SMILES: C1(=O)NC=CN1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933299090
risk_code: 22
hazard_code: Xn
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Repr. 1BSkin Corr. 1C

Chemie und Industrie

Anwendungen

Verwenden1,3-Dihydroimidazol-2-one is used as a reagent in the synthesis of a series of hydantoins (H675000), triazolones, and imidazolones as non-hydroxamate tumor necrosis factor-α converting enzyme (TACE) inhibitors.