1H-Pyrazole-4-carbonitrile

HCID 564449

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Grundinformationen

CAS: 31108-57-3
Standard-SMILES: N#Cc1cn[nH]c1
InChIKey: NUGZBVBZIDWZAD-UHFFFAOYSA-N
Summenformel: C4H3N3
Durchschnittliche Molmasse: 93,09 g/mol
Monoisotopische Masse: 93,03269711

Namen und Bezeichner

Bevorzugter Name: 1H-Pyrazole-4-carbonitrile
IUPAC: 1H-pyrazole-4-carbonitrile
Englischer Name: 4-Cyanopyrazole
Summenformel: C4H3N3
Molmasse: 93.09

Namen und Synonyme

1H-Pyrazole-4-carbonitrileRefChem:439074803-601-34-Cyanopyrazole31108-57-3Pyrazole-4-carbonitrileMFCD00040250CHEMBL5401004DTXSID903404024-Cyano-1H-pyrazoleCS-W007650SB19925

Weitere Namen anzeigen

SW-47SWF-474-CYANOPYRAZOLE 97%4-Pyrazolecarbonitrile1H-Pyrazole-4-carbonitrle1H-Pyrazol-4-carbonitrile

1H-Pyrazole-4-carbonitrile, AldrichCPRAS-58699SY035874F8883-2654Z1082448648Pyrazole-4-carbonitrile; 1H-Pyrazole-4-carbonitrileAMY11890A820724

Datenbank-Bezeichner

CAS: 31108-57-3
PubChem CID: 564449
DTXSID: DTXSID90340402
ChEMBL: CHEMBL5401004
EC Number: 803-601-3
Nikkaji: J117.169K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 52,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 101

Physikochemische Eigenschaften

Schmelzpunkt: 190 · 190-192°C
Siedepunkt: 317.4 · 317.4±15.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 10.3 · 10.30±0.50(Predicted)
Aggregatzustand: Solid
Farbe: White
InChI: InChI=1S/C4H3N3/c5-1-4-2-6-7-3-4/h2-3H,(H,6,7)
InChIKey: NUGZBVBZIDWZAD-UHFFFAOYSA-N
SMILES: N1C=C(C#N)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.；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.