CAS 122431-37-2 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol (HCID 1238616)

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Grundinformationen

CAS: 122431-37-2
Standard-SMILES: Cn1[nH]c(C(F)(F)F)cc1=O
InChIKey: WQRHIGNAKDJJKN-UHFFFAOYSA-N
Summenformel: C5H5F3N2O
Durchschnittliche Molmasse: 166,1 g/mol
Monoisotopische Masse: 166,03539744

Namen und Bezeichner

Bevorzugter Name: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
IUPAC: 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
Englischer Name: 1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
Summenformel: C5H5F3N2O
Molmasse: 166.1

Namen und Synonyme

1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol122431-37-2DTXSID40361268RefChem:434191DTXCID00312317626-417-31H-Pyrazol-5-ol, 1-methyl-3-(trifluoromethyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one5-Hydroxy-1-methyl-3-(trifluoromethyl)pyrazoleMFCD001398335-HYDROXY-1-METHYL-3-TRIFLUOROMETHYL-1H-PYRAZOLEC5H5F3N2O

Weitere Namen anzeigen

2-METHYL-3-HYDROXY-5-TRIFLUOROMETHYLPYRAZOLE3-(TRIFLUOROMETHYL)-1-METHYL-1H-PYRAZOL-5-OL1-Methyl-3-(trifluoromethyl)-1H-pyrazo1-5-0l

2-methyl-5-(trifluoromethyl)pyrazol-3-ol1-Methyl-3-trifluoromethyl-1H-pyrazol-5-ol356759-12-12-Methyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one1-methyl-3-trifluoromethyl-5-hydroxypyrazole2-Methyl-5-trifluoromethyl-2H-pyrazol-3-ol1-methyl-5-hydroxy-3-(trifluoromethyl)pyrazolePyroxasulfone Impurity 5

Datenbank-Bezeichner

CAS: 122431-37-2
PubChem CID: 1238616
DTXSID: DTXSID40361268

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 220

Physikochemische Eigenschaften

Schmelzpunkt: 177 · 177-179 °C
Siedepunkt: 224.4 · 224.4±35.0 °C(Predicted)
Dichte: 1.5 · 1.50±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 8.08 · 8.08±0.28(Predicted)
Aggregatzustand: Crystalline Powder or Needles
Farbe: Light yellow
InChI: InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,11H,1H3
InChIKey: UGVAQFVQIHNCJV-UHFFFAOYSA-N
SMILES: N1(C)C(O)=CC(C(F)(F)F)=N1
NIST chemische Informationen: 1 · 1-Methyl-3-trifluoromethyl-2-pyrazolin-5-one(122431-37-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.