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Sigma-Aldrich

3-Methyl-3-pyrazolin-5-one

98%

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About This Item

Empirical Formula (Hill Notation):
C4H6N2O
CAS Number:
4344-87-0
Molecular Weight:
98.10
MDL number:
MFCD00010705
UNSPSC Code:
12352100
PubChem Substance ID:
24858293
NACRES:
NA.22

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.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

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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