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Basic information
- CAS
2749-59-9- Standard SMILES
CC1=NN(C)C(=O)C1- InChIKey
NDELSWXIAJLWOU-UHFFFAOYSA-N- Molecular formula
- C5H8N2O
- Average molar mass
- 112.13 g/mol
- Monoisotopic mass
- 112.06366288
Names & identifiers
- Preferred name
- 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
- IUPAC
- 2,5-dimethyl-4H-pyrazol-3-one
- English name
- 1,3-Dimethyl-5-pyrazolone
- Molecular formula
- C5H8N2O
- Molecular weight
- 112.13
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
2749-59-9- PubChem CID
- 17673
- DTXSID
DTXSID4074641- EC Number
- 220-389-2
- Nikkaji
- J25.258A
Properties
Computed structural propertiesFilling in
- XLogP
- -0.3
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
Physical DescriptionDry Powder
Physicochemical properties
- Melting point
- 117 °C · 117°C
- Boiling point
- 210.05 °C · 210.05°C (rough estimate)
- Density
- 1.1524 · 1.1524 (rough estimate)
- refractive index
- 1.473 · 1.4730 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly, Sonicated), Met
- form
- Solid
- pka
- 2.93 · 2.93±0.50(Predicted)
- color
- Off-White to Light Beige
- Water Solubility
- almost transparency
- InChI
- InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
- InChIKey
- JXPVQFCUIAKFLT-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Regulatory information
Chemistry & industry
Uses & manufacturing
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
Applications
Uses1,3-Dimethyl-5-pyrazolone (cas# 2749-59-9) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
10 records
Compound notes
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