3-(4-Nitrophenyl)-1H-pyrazole

HCID 2737071CAS 20583-31-7

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(-c2ccn[nH]2)cc1
InChIKey: IPIYADCDDIUVPS-UHFFFAOYSA-N
Summenformel: C9H7N3O2
Durchschnittliche Molmasse: 189,17 g/mol
Monoisotopische Masse: 189,05382648

Namen und Bezeichner

Bevorzugter Name: 3-(4-Nitrophenyl)-1H-pyrazole
IUPAC: 5-(4-nitrophenyl)-1H-pyrazole
Englischer Name: 3-(4-Nitrophenyl)pyrazole
Summenformel: C9H7N3O2
Molmasse: 189.17

Namen und Synonyme

3-(4-nitrophenyl)-1H-pyrazole20583-31-73-(4-Nitrophenyl)pyrazole1H-PYRAZOLE, 3-(4-NITROPHENYL)-K0B6P40GV5UNII-K0B6P40GV5DTXSID10371814RefChem:92485DTXCID70322847IPIYADCDDIUVPS-UHFFFAOYSA-N5-(4-nitrophenyl)-1H-pyrazoleMFCD00665859

Weitere Namen anzeigen

BUTTPARK 15\04-543-(4-nitrophenyl)-2H-pyrazole3-(4-Nitrophenyl)-1H-pyrazole,97%3-(4-nitrophenyl)-1H-pyrazole - [AC80027]JR-8740, 3-(4-Nitrophenyl)-1H-pyrazole, 97%

3-(4-nitro-phenyl)-1h-pyrazole5-(4-NITROPHENYL)PYRAZOLE5-(4-Nitro-phenyl)-1H-pyrazolep-nitrophenylpyrazole3-(4-nitrophenyl)-pyrazoleCHEMBL264950SCHEMBL3014712SCHEMBL4306926

Datenbank-Bezeichner

CAS: 20583-31-7
PubChem CID: 2737071
DTXSID: DTXSID10371814
ChEMBL: CHEMBL264950
UNII: K0B6P40GV5
EC Number: 670-645-6
Nikkaji: J3.146.331I、J880.971B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 74,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 209

Physikochemische Eigenschaften

Schmelzpunkt: 195 · 195-197
Siedepunkt: 430 · 430.0±20.0 °C(Predicted)
Dichte: 1.369 · 1.369±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
pka: 12 · 12.00±0.10(Predicted)
Farbe: Orange
CAS Datenbank: 20583 · 20583-31-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, 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 6 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.