1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

HCID 606540CAS 128694-63-3

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Grundinformationen

Standard-SMILES: Cn1nc(C(F)(F)F)cc1C(=O)O
InChIKey: AQUQLOWJSBFHBD-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-5-carboxylic acid
IUPAC: 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
Englischer Name: 2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid
Summenformel: C6H5F3N2O2
Molmasse: 194.11

Namen und Synonyme

128694-63-31-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acidDTXSID20345708RefChem:231744DTXCID20296781673-161-32-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid1h-pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-MFCD020908531-Methyl-3-trifluoromethyl-1H-pyrazole-5-carboxylic acid2-METHYL-5-TRIFLUOROMETHYL-2H-PYRAZOLE-3-CARBOXYLICACID

Weitere Namen anzeigen

EU-0083300ZERO/005391SMR0004567212-methyl-5-(trifluoromethyl)-3-pyrazolecarboxylic acidPyrazole-5-carboxylic acid, 3-trifluorromethyl-1-methyl-1-Methyl-3-(trifluoromethy)-2H-pyrazole-5-caboxylic Acid

1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acidTimTec1_003188SCHEMBL17920MLS000850704CHEMBL1709018HMS1543A20HMS2806B13ALBB-008645

Datenbank-Bezeichner

CAS: 128694-63-3
PubChem CID: 606540
DTXSID: DTXSID20345708
ChEMBL: CHEMBL1709018
EC Number: 673-161-3
Nikkaji: J2.677.557D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
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

Solubility20.1 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 131 · 131-133℃
Siedepunkt: 288.8 · 288.8±40.0 °C(Predicted)
Dichte: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: crystalline powder
pka: 2.55 · 2.55±0.25(Predicted)
Farbe: White
InChI: InChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKey: AQUQLOWJSBFHBD-UHFFFAOYSA-N
SMILES: N1(C)C(C(O)=O)=CC(C(F)(F)F)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.