4-(Trifluoromethyl)-1H-pyrazole

HCID 12777795

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Grundinformationen

CAS: 52222-73-8
Standard-SMILES: FC(F)(F)c1cn[nH]c1
InChIKey: KDEJQUNODYXYBJ-UHFFFAOYSA-N
Summenformel: C4H3F3N2
Durchschnittliche Molmasse: 136,08 g/mol
Monoisotopische Masse: 136,02483276

Namen und Bezeichner

Bevorzugter Name: 4-(Trifluoromethyl)-1H-pyrazole
IUPAC: 4-(trifluoromethyl)-1H-pyrazole
Englischer Name: 4-(trifluoromethyl)-1H-pyrazole
Summenformel: C4H3F3N2
Molmasse: 136.08

Namen und Synonyme

4-(trifluoromethyl)-1H-pyrazole52222-73-8DTXSID50509614RefChem:289516DTXCID80460421694-800-24-Trifluoromethyl-1H-pyrazole1H-Pyrazole, 4-(trifluoromethyl)-MFCD112265724-(Trifluoromethyl)pyrazole4-TRIFLUOROMETHYLPYRAZOLESCHEMBL324373

Weitere Namen anzeigen

4-(TRIFLUOROMETHYL)-1H-PYRAZOL4-Trifluoromethyl-1H-pyrazole,97%

4-(trifluoromethyl)-1 h-pyrazoleCS-W004212HY-W004212BD-0296SY047904EN300-429994-trifluoromethyl pyrazoleBB 0261684

Datenbank-Bezeichner

CAS: 52222-73-8
PubChem CID: 12777795
DTXSID: DTXSID50509614
EC Number: 694-800-2
Nikkaji: J718.784J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 100

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-78°
Siedepunkt: 177.7 · 177.7±35.0 °C(Predicted)
Dichte: 1.44 · 1.440±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: powder to crystal
pka: 11.14 · 11.14±0.50(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9)
InChIKey: KDEJQUNODYXYBJ-UHFFFAOYSA-N
SMILES: N1C=C(C(F)(F)F)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (90.7%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (90.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933199090
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-45
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenIt is used as pharmaceutical intermediates. The palladium-catalyzed cross-coupling reactions of 5-tributylstannyl-4-fluoro-1H-pyrazole with aryl iodides provided high yields of the corresponding 5-aryl-4-fluoro-1H-pyrazoles.