2,4-Dihydro-2,5-dimethyl-3H-pyrazol-3-on
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
Grundinformationen
- CAS
2749-59-9- Standard-SMILES
CC1=NN(C)C(=O)C1- InChIKey
NDELSWXIAJLWOU-UHFFFAOYSA-N- Summenformel
- C5H8N2O
- Durchschnittliche Molmasse
- 112,13 g/mol
- Monoisotopische Masse
- 112,06366288
Namen und Bezeichner
- Bevorzugter Name
- 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
- IUPAC
- 2,5-dimethyl-4H-pyrazol-3-one
- Lokaler Name
- 2,4-Dihydro-2,5-dimethyl-3H-pyrazol-3-on
- Englischer Name
- 1,3-Dimethyl-5-pyrazolone
- Summenformel
- C5H8N2O
- Molmasse
- 112.13
Namen und Synonyme
2749-59-91,3-Dimethyl-5-pyrazolone3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-2,4-DIHYDRO-2,5-DIMETHYL-3H-PYRAZOL-3-ONEDTXSID4074641NSC 304EINECS 220-389-2RefChem:505774DTXCID2037685220-389-21,3-dimethyl-1H-pyrazol-5(4H)-one2,5-dimethyl-4H-pyrazol-3-one
Weitere Namen anzeigen
BUTTPARK 82\11-611,3-Dimethyl-5-pyraz1,3-DIMETHYLPYRAZOLONE1,3-diMethyl-5-pyrozolone
2,5-Dimethyl-2,4-dihydro-3H-pyrazol-3-one1,3-dimethyl-4,5-dihydro-1H-pyrazol-5-one1,3-Dimethylpyrazol-5(4H)-one1,3-Dimethyl-5-pyrazolinoneMFCD000670082-Pyrazolin-5-one, 1,3-dimethyl-1,3-dimethyl-2-pyrazolin-5-oneNSC304
Datenbank-Bezeichner
- CAS
2749-59-9- PubChem CID
- 17673
- DTXSID
DTXSID4074641- EC Number
- 220-389-2
- Nikkaji
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,3
- Polarare Oberfläche (TPSA)
- 32,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 151
Experimentelle und physikochemische Eigenschaften
Physical DescriptionDry Powder
Physikochemische Eigenschaften
- Schmelzpunkt
- 117 °C · 117°C
- Siedepunkt
- 210.05 °C · 210.05°C (rough estimate)
- Dichte
- 1.1524 · 1.1524 (rough estimate)
- Brechungsindex
- 1.473 · 1.4730 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly, Sonicated), Met
- Aggregatzustand
- Solid
- pka
- 2.93 · 2.93±0.50(Predicted)
- Farbe
- Off-White to Light Beige
- Wasserlöslichkeit
- almost transparency
- InChI
- InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
- InChIKey
- JXPVQFCUIAKFLT-UHFFFAOYSA-N
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (76%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (24%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H341 (76%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]；H412 (98%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P203, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 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.
Gefahrenhinweise
Regulatory Information
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 16-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21846
Hazard Classes and CategoriesAcute Tox. 4 (76%)；Skin Irrit. 2 (24%)；Eye Irrit. 2 (100%)；Muta. 2 (76%)；Aquatic Chronic 3 (98%)
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 250,000 - <550,000 lb；2022: 250,000 - <550,000 lb；2021: 250,000 - <550,000 lb；2020: 250,000 - <550,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-: ACTIVE
Anwendungen
Verwenden1,3-Dimethyl-5-pyrazolone (cas# 2749-59-9) is a compound useful in organic synthesis.
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