1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

HCID 2775665CAS 113100-53-1

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Grundinformationen

Standard-SMILES: Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChIKey: FZNKJQNEJGXCJH-UHFFFAOYSA-N
Summenformel: C6H5F3N2O2
Durchschnittliche Molmasse: 194,11 g/mol
Monoisotopische Masse: 194,03031206

Namen und Bezeichner

Bevorzugter Name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
IUPAC: 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
Englischer Name: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Summenformel: C6H5F3N2O2
Molmasse: 194.11

Namen und Synonyme

113100-53-11-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acidDTXSID20379644RefChem:76265DTXCID80330670601-232-01-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acidMFCD019360051-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acidPenthiopyrad metabolite PCA

Weitere Namen anzeigen

1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-carboxylic acid-3-(trifL)-1H-pyrazoLBUTTPARK 99\18-241H-Pyrazole-4-carboxylic acid, 1-methyl-3-4-Carboxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxy2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carbonylchloride

TD8034AKOS00506940811M-321SM26281-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic Acid; 1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-AM20080080

Datenbank-Bezeichner

CAS: 113100-53-1
PubChem CID: 2775665
DTXSID: DTXSID20379644
EC Number: 601-232-0
Nikkaji: J2.894.534E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 218

Experimentelle und physikochemische Eigenschaften

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physikochemische Eigenschaften

Schmelzpunkt: 203 °C · 203 °C
Siedepunkt: 285.6 · 285.6±40.0 °C(Predicted)
Dichte: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.93 · 2.93±0.36(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKey: FZNKJQNEJGXCJH-UHFFFAOYSA-N
SMILES: N1(C)C=C(C(O)=O)C(C(F)(F)F)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationCommission Regulation (EU) No 188/2011

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Sicherheitsdaten

wgk: 2
hs_code: 29331990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Anwendungen

Verwenden3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic Acid is used in the synthesis of diaryl ether inhibitors of Toxoplasma gondii enoyl reductase. Also used in the synthesis of 4-carboxamide derivatives acting as antifungal agents.