Grundinformationen
- Standard-SMILES
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1- InChIKey
MYPAMGFTHVEING-UHFFFAOYSA-N- Summenformel
- C10H9N3O3
- Durchschnittliche Molmasse
- 219,2 g/mol
- Monoisotopische Masse
- 219,06439116
Namen und Bezeichner
- Bevorzugter Name
- 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)-
- IUPAC
- 5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
- Lokaler Name
- 3-Methyl-1-(4-nitrophenyl)-5-pyrazolon
- Englischer Name
- 1-(4-Nitrophenyl)-3-methyl-5-pyrazolone
- Summenformel
- C10H9N3O3
- Molmasse
- 219.2
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
6402-09-1- PubChem CID
- 80816
- DTXSID
DTXSID7064312- ChEMBL
CHEMBL220283- UNII
- B9SDZ9U3E8
- EC Number
- 229-018-9
- Nikkaji
- J40.181A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 78,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 340
Physikochemische Eigenschaften
- Schmelzpunkt
- 220 · 220-225 °C
- Siedepunkt
- 360 °C · 360°C (rough estimate)
- Dichte
- 1.3284 · 1.3284 (rough estimate)
- Brechungsindex
- 1.483 · 1.4830 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 1.56 · 1.56±0.50(Predicted)
- Farbe
- White to Amber
- CAS Datenbank
- 6402 · 6402-09-1(CAS DataBase Reference)
- EPA chemische Informationen
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)- (6402-09-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 15.6% (7 of 45) of reports.
Warning
H302 (84.4%): Harmful if swallowed [Warning Acute toxicity, oral];H317 (84.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 7 of 45 reports by companies.;There is 1 notification provided by 38 of 45 reports by companies with hazard statement code(s).;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.
Gefahrenhinweise
Regulatorische Informationen
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 2933.19.4300
- risk_code
- 22
- hazard_code
- Xn
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