Basic information
- CAS
108-26-9- Standard SMILES
CC1=NNC(=O)C1- InChIKey
NHLAPJMCARJFOG-UHFFFAOYSA-N- Molecular formula
- C4H6N2O
- Average molar mass
- 98.1 g/mol
- Monoisotopic mass
- 98.04801281
Names & identifiers
- Preferred name
- 3-Methyl-2-pyrazolin-5-one
- IUPAC
- 3-methyl-1,4-dihydropyrazol-5-one
- English name
- 3-Methyl-2-pyrazolin-5-one
- Molecular formula
- C4H6N2O
- Molecular weight
- 98.1
Names & synonyms
3-Methyl-2-pyrazolin-5-one3-Methyl-5-pyrazolone3-Methyl-1H-pyrazol-5(4H)-one3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2,4-Dihydro-5-methyl-3H-pyrazol-3-oneNSC 4120EINECS 203-565-3BRN 0606503UNII-P378M0497DDTXSID2051554EC 203-565-3NSC-4120
Show more names
5-Methyl-2,4-dihydro-3H-pyrazol-3-one5-Methyl-2,4-dihydro-pyrazol-3-one-5-pyrazoLAURORA KA-6219TIMTEC-BB SBB004372Methyl-5-pyrazolone3-Methyl-pyrazolon-(5)3-methyl pyrazole-5-one
P378M0497DRefChem:94745DTXCID60301061H-PYRAZOL-3-OL, 5-METHYL-3-METHYL-1H-4,5-DIHYDROPYRAZOL-5-ONENHLAPJMCARJFOG-UHFFFAOYSA-N108-26-93-methyl-1,4-dihydropyrazol-5-one
Database identifiers
- CAS
108-26-9、4344-87-0- PubChem CID
- 7920
- DTXSID
DTXSID2051554- EC Number
- 203-565-3
- Nikkaji
- J2.418J
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 128
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Collision Cross Section117.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2051554]
Physicochemical properties
- Melting point
- 220 · 220-224 °C
- Boiling point
- 183.6 °C · 183.6°C (rough estimate)
- Density
- 1.189 · 1.1890 (rough estimate)
- refractive index
- 1.4327 · 1.4327 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Slightly soluble in ethanol.
- pka
- 13.1 · 13.10±0.40(Predicted)
- form
- powder to crystal
- color
- White to Light yellow
- InChI
- InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)
- InChIKey
- NHLAPJMCARJFOG-UHFFFAOYSA-N
- SMILES
- N1=C(C)CC(=O)N1
- CAS DataBase Reference
- 108 · 108-26-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 378 M0497D · P378M0497D
- NIST Chemistry Reference
- 3 H-pyrazol-3-one, · 3H-pyrazol-3-one, 2,4-dihydro-5-methyl-(108-26-9)
- EPA Substance Registry System
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl- (108-26-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- RTECS
- 9451500 · UQ9451500
- TSCA
- TSCA listed
- HS Code
- 29331990 · 29331990
- Toxicity
- 600 mg/kg · rat,LDLo,unreported,600mg/kg (600mg/kg),Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965.
- REACH Registrations
- Active
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
This chemical does not meet GHS hazard criteria for 9% (11 of 122) of reports.
Warning
H400 (86.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 122 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7097
Hazard Classes and CategoriesAquatic Acute 1 (86.1%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UQ9451500
- hs_code
- 29331990
- Toxicity
- rat,LDLo,unreported,600mg/kg (600mg/kg),Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965.
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-: ACTIVE
Applications
Uses3-Methyl-2-pyrazolin-5-one is used as intermediate for the manufacture of dyestuffs as well as for agrochemicals.
Uses3-Methyl-2-pyrazolin-5-one is used in the preparation of spirocyclic [indole-3,4'-pyrano[2,3-c]pyrazole] by reacting with isatins and malonitrile in the presence of sodium bromide as electrolyte.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
5 records
Compound notes
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