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About This Item
Empirical Formula (Hill Notation):
C4H6N2O
CAS Number:
Molecular Weight:
98.10
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Recommended Products
Assay
98%
mp
223-225 °C (lit.)
solubility
1 M NH4OH: soluble 25 mg/mL, clear, colorless (in methanol)
SMILES string
CC1=CC(=O)NN1
InChI
1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H,1H3,(H2,5,6,7)
InChI key
WGVHNCAJPFIFCR-UHFFFAOYSA-N
General description
3-Methyl-3-pyrazolin-5-one is an intermediate in the synthesis of heterocyclic compounds. Crystal structure of 3-methyl-3-pyrazolin-5-one was studied.
Application
3-Methyl-3-pyrazolin-5-one was used in the preparation of substituted 4-alkyl(cycloalkyl)-2-amino-3-cyano-4H-pyrans.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
Target Organs
Respiratory system
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Certificates of Analysis (COA)
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The crystal and molecular structure of 3-methyl-3-pyrazolin-5-one.
De Camp WH and Stewart JM.
Acta Crystallographica Section B, Structural Science, 27(6), 1227-1232 (1971)
3-Methyl-3-pyrazolin-5-one.
Zhang Z, et al.
Acta Crystallographica Section E, Structure Reports Online, 60(2), o315-o316 (2004)
Aliphatic aldehydes in the synthesis of condensed 4-alkyl (cycloalkyl)-2-amino-3-cyano-4H-pyrans.
Klokol GV, et al.
Chemistry of Heterocyclic Compounds, 35(10), 1183-1186 (1999)
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