1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester

HCID 2782970

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Grundinformationen

CAS: 111493-74-4
Standard-SMILES: CCOC(=O)c1cn(C)nc1C(F)(F)F
InChIKey: ZZEXDJGNURSJOF-UHFFFAOYSA-N
Summenformel: C8H9F3N2O2
Durchschnittliche Molmasse: 222,16 g/mol
Monoisotopische Masse: 222,06161202

Namen und Bezeichner

Bevorzugter Name: 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester
IUPAC: ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
Englischer Name: Ethyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Summenformel: C8H9F3N2O2
Molmasse: 222.16

Namen und Synonyme

1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl esterRefChem:439081601-100-2111493-74-4ethyl 1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxylateethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylateMFCD02083398Ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acid ethyl esterEthyl1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylateSCHEMBL965934DTXSID70382380

Weitere Namen anzeigen

BUTTPARK 82\18-63Ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-Ethyl 1-methyl-3-trifluoromethyl-4-pyrazolecarboxylate1-methyl-3-trifluoromethyl-1H-pyrazole-4-ethyl carboxylateEthyl 1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-carboxylateEthyl-5-(trifluoroMethyl)-1-Methyl-1h-pyrazole-4-carboxylate

4-(Ethoxycarbonyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazoleSBB096277TD80331-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl esterAKOS005069407CS-W01472111M-320SAC-27328

Datenbank-Bezeichner

CAS: 111493-74-4
PubChem CID: 2782970
DTXSID: DTXSID70382380
EC Number: 601-100-2
Nikkaji: J2.894.535C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 44,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 245

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-61°C
Siedepunkt: 267.4 · 267.4±40.0 °C(Predicted)
Dichte: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -2.85 · -2.85±0.10(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
InChIKey: ZZEXDJGNURSJOF-UHFFFAOYSA-N
SMILES: N1(C)C=C(C(OCC)=O)C(C(F)(F)F)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.