1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-

HCID 139077CAS 10010-93-2

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Grundinformationen

Standard-SMILES: Cc1cc(C(F)(F)F)n[nH]1
InChIKey: DLCHCAYDSKIFIN-UHFFFAOYSA-N
Summenformel: C5H5F3N2
Durchschnittliche Molmasse: 150,103 g/mol
Monoisotopische Masse: 150,04048282

Namen und Bezeichner

Bevorzugter Name: 1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-
IUPAC: 5-Methyl-3-(trifluoromethyl)-1H-pyrazole
Englischer Name: 3-Methyl-5-(trifluoromethyl)pyrazole
Summenformel: C5H5F3N2
Molmasse: 150.1

Namen und Synonyme

C5H5F3N2AKOS B014453AKOS PAO-1253AKOS PAO-1201AKOS BBS-00002817BUTTPARK 76\07-66BUTTPARK 29\08-72CBI-BB ZERO/006128ART-CHEM-BB B014453TIMTEC-BB SBB004075

Datenbank-Bezeichner

CAS: 10010-93-2
PubChem CID: 139077
DTXSID: DTXSID10142940
ChEMBL: CHEMBL2323846
ChEBI: CHEBI:194935
EC Number: 628-423-1
Nikkaji: J100.009H、J405.330C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 123

Physikochemische Eigenschaften

Schmelzpunkt: 88 · 88-90 °C(lit.)
Siedepunkt: 187 ℃ · 187℃
Dichte: 1.355 · 1.355
Flammpunkt: 67 ℃ · 67℃
storage temp.: Inert atmosphere,Room Temperature
pka: 11.12 · 11.12±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White
InChI: InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
InChIKey: DLCHCAYDSKIFIN-UHFFFAOYSA-N
SMILES: N1C(C(F)(F)F)=CC(C)=N1
CAS Datenbank: 10010 · 10010-93-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Methyl-5-(trifluoromethyl)pyrazole is a reagent used in the preparation of (fluoromethyl)pyrazole via microwave-assisted Stille coupling.