CAS 925179-02-8 1-(Difluoromethyl)-1H-pyrazole-3-carboxylic acid (HCID 3154178)

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Grundinformationen

CAS: 925179-02-8
Standard-SMILES: O=C(O)c1ccn(C(F)F)n1
InChIKey: IUAGBSGAPCSVAE-UHFFFAOYSA-N
Summenformel: C5H4F2N2O2
Durchschnittliche Molmasse: 162,09 g/mol
Monoisotopische Masse: 162,0240837

Namen und Bezeichner

Bevorzugter Name: 1-(Difluoromethyl)-1H-pyrazole-3-carboxylic acid
IUPAC: 1-(difluoromethyl)pyrazole-3-carboxylic acid
Englischer Name: 1-Difluoromethyl-1 H-pyrazole-3-carboxylic acid
Summenformel: C5H4F2N2O2
Molmasse: 162.09

Namen und Synonyme

925179-02-81-(difluoromethyl)-1H-pyrazole-3-carboxylic acidRefChem:427645874-990-51-Difluoromethyl-1H-pyrazole-3-carboxylic acid1-(difluoromethyl)pyrazole-3-carboxylic acidMFCD03420211DTXSID70390041HMS1698I02STK313260AKOS000300353FS-1860

Weitere Namen anzeigen

AKOS B008977TIMTEC-BB SBB009288ART-CHEM-BB B008977ASINEX-REAG BAS 065026821H-Pyrazole-3-carboxylic acid, 1-(difluoromethyl)-1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid - [D87928]1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid(SALTDATA: FREE)

SB85475CS-01051461-difluoromethyl-1 h-pyrazole-3-carboxylic acidZ11981624671-(difluoroFT-06776561-(difluoromethyl)-1H-pyrazole-3-carboxylicacidA909931

Datenbank-Bezeichner

CAS: 925179-02-8
PubChem CID: 3154178
DTXSID: DTXSID70390041

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Siedepunkt: 273.7 · 273.7±40.0 °C(Predicted)
Dichte: 1.61 · 1.61±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.69 · 3.69±0.10(Predicted)
Aggregatzustand: Solid

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 (100%): 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)

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