3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro-

HCID 135546685

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Grundinformationen

CAS: 252742-72-6
Standard-SMILES: O=c1[nH]nc(CCl)[nH]1
InChIKey: ZLRBJVJEQXBAAI-UHFFFAOYSA-N
Summenformel: C3H4ClN3O
Durchschnittliche Molmasse: 133,54 g/mol
Monoisotopische Masse: 133,00428943

Namen und Bezeichner

Bevorzugter Name: 3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro-
IUPAC: 3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one
Englischer Name: 5-Chloromethyl-2H-1,2,4-triazolin-3-one
Summenformel: C3H4ClN3O
Molmasse: 133.54

Namen und Synonyme

252742-72-65-Chloromethyl-2H-1,2,4-triazolin-3-one3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro-3-CHLOROMETHYL-1,2,4-TRIAZOLIN-5-ONE5-(chloromethyl)-1,2-dihydro-3H-1,2,4-Triazol-3-one07IM7R18AS5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-oneDTXSID104359255-(CHLOROMETHYL)-2,3-DIHYDRO-1H-1,2,4-TRIAZOL-3-ONERefChem:505601DTXCID60386751607-678-2

Weitere Namen anzeigen

3-Chloromethyl-1,2,4-triazol-5-oneCjH4CIN3O-5(4H)-oneAprepitant Impurity 515-Chloromethyl-1H-[1,2,4]triazol-3-ol5-(Chloromethyl)-4h-1,2,4-triazol-3-ol

3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one5-Chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one5-(chloromethyl)-1,2-dihydro-1,2,4-triazol-3-oneMFCD077766303-(Chloromethyl)-1,2,4-triazolin-5-oneFosaprepitant Impurity RUNII-07IM7R18AS3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one

Datenbank-Bezeichner

CAS: 252742-72-6
PubChem CID: 135546685
DTXSID: DTXSID10435925
UNII: 07IM7R18AS
EC Number: 607-678-2
Nikkaji: J1.409.245E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 53,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 143

Physikochemische Eigenschaften

Schmelzpunkt: 199 °C · 199°C(lit.)
Dichte: 1.83 · 1.83±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 7.46 · 7.46±0.20(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
InChIKey: ZLRBJVJEQXBAAI-UHFFFAOYSA-N
SMILES: N1C(CCl)=NC(=O)N1
CAS Datenbank: 252742 · 252742-72-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H290 (25%): May be corrosive to metals [Warning Corrosive to Metals]

P203, P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P337+P317, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesMet. Corr. 1 (25%)

Sicherheitsdaten

ridadr: UN 3261 8/PG II
hs_code: 2914390090
hazard_class: 8
packing_group: II

Chemie und Industrie

Anwendungen

Verwenden5-Chloromethyl-2H-1,2,4-triazolin-3-one is an intermediate used in the synthesis of Aprepitant (A729800) and Fosaprepitant, used as antiemetic drugs.