5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

HCID 219858CAS 5346-56-5

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Grundinformationen

Standard-SMILES: Cc1nn(-c2ccccc2)c(N)c1C#N
InChIKey: VWOYPUVIGCTVSC-UHFFFAOYSA-N
Summenformel: C11H10N4
Durchschnittliche Molmasse: 198,22 g/mol
Monoisotopische Masse: 198,09054634

Namen und Bezeichner

Bevorzugter Name: 5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
IUPAC: 5-amino-3-methyl-1-phenylpyrazole-4-carbonitrile
Englischer Name: 5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
Summenformel: C11H10N4
Molmasse: 198.22

Namen und Synonyme

5-amino-3-methyl-1-phenyl-1h-pyrazole-4-carbonitrileDTXSID60277312RefChem:532276DTXCID10228470670-612-65346-56-55-amino-4-cyano-3-methyl-1-phenyl-1h-pyrazole5-AMINO-3-METHYL-1-PHENYLPYRAZOLE-4-CARBONITRILEMFCD001282855-amino-4-cyano-3-methyl-1-phenylpyrazoleNSC16381H-Pyrazole-4-carbonitrile, 5-amino-3-methyl-1-phenyl-

Weitere Namen anzeigen

TIMTEC-BB SBB0055175-Amino-3-methyl-1-phenyl-1H-pyrazole-4-2,5-dinitro-3-(1H-pyrrol-2-yl)-2H-1,3-benzoxazole

5-amino-3-methyl-1-phenyl-pyrazole-4-carbonitrileSCHEMBL2546236VWOYPUVIGCTVSC-UHFFFAOYSA-NALBB-031042NSC-1638NSC221277SBB005517STL427173

Datenbank-Bezeichner

CAS: 5346-56-5
PubChem CID: 219858
DTXSID: DTXSID60277312
EC Number: 670-612-6
Nikkaji: J2.300.709F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 67,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 263

Physikochemische Eigenschaften

Schmelzpunkt: 129 °C · 129 °C
Siedepunkt: 408.2 · 408.2±45.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -0.41 · -0.41±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 3 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.