4-Phenyl-1H-pyrazol-5-amine

HCID 79703

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Grundinformationen

CAS: 5591-70-8
Standard-SMILES: Nc1[nH]ncc1-c1ccccc1
InChIKey: QEHKQNYBBLCFIJ-UHFFFAOYSA-N
Summenformel: C9H9N3
Durchschnittliche Molmasse: 159,19 g/mol
Monoisotopische Masse: 159,0796473

Namen und Bezeichner

Bevorzugter Name: 4-Phenyl-1H-pyrazol-5-amine
IUPAC: 4-phenyl-1H-pyrazol-5-amine
Englischer Name: 4-Phenyl-1H-pyrazol-3-ylamine
Summenformel: C9H9N3
Molmasse: 159.19

Namen und Synonyme

4-phenyl-1H-pyrazol-5-amine4-phenyl-1H-pyrazol-3-amine57999-06-1RefChem:526340664-108-55591-70-83-amino-4-phenyl-1h-pyrazole3-amino-4-phenylpyrazole4-Phenyl-1H-pyrazol-3-ylamine4-Phenyl-2H-pyrazol-3-ylamineMFCD002317971H-pyrazol-5-amine, 4-phenyl-

Weitere Namen anzeigen

3-amino-4-phenyl-pyrazol5H-041skf1572GL-0664USAF EL-34ZINC04234984ZINC00169443SMR000309623

BRN 07427743-amino-4-phenyl-pyrazole5-AMINO-4-PHENYL-1H-PYRAZOLECHEMBL1391894HMS2596A07HMS3381C09F3250-0605CS-10738

Datenbank-Bezeichner

CAS: 5591-70-8、57999-06-1
PubChem CID: 79703
DTXSID: DTXSID10204512
ChEMBL: CHEMBL1391894
EC Number: 664-108-5、676-611-7
Nikkaji: J1.916.333D、J51.196J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 54,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 143

Physikochemische Eigenschaften

Schmelzpunkt: 170 · 170-173℃
Siedepunkt: 394.4 · 394.4±30.0 °C(Predicted)
Dichte: 1.238 · 1.238±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 15.22 · 15.22±0.50(Predicted)
Aggregatzustand: solid
Farbe: Beige
InChI: InChI=1S/C9H9N3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
InChIKey: QEHKQNYBBLCFIJ-UHFFFAOYSA-N
SMILES: N1C=C(C2=CC=CC=C2)C(N)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, 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 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.