CAS No.6628-22-4,3,4-DIMETHYL-4,5-DIHYDRO-1H-PYRAZOL-5-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6628-22-4
Name:	3,4-DIMETHYL-4,5-DIHYDRO-1H-PYRAZOL-5-ONE
Article Data:	7

Formula:	C₅H₈N₂O
Molecular Weight:	112.131
Synonyms:	2-Pyrazolin-5-one,3,4-dimethyl- (6CI,7CI,8CI);3,4-Dimethyl-2-pyrazolin-5-one;3,4-Dimethyl-5-pyrazolinone;3,4-Dimethyl-D2-pyrazol-5-one;NSC 60554;
EINECS:	229-608-6
Density:	1.052 g/cm³
Melting Point:	269-271 °C
Boiling Point:	307.5 °C at 760 mmHg
Flash Point:	139.7 °C
Appearance:	white solid
PSA:	41.46000
LogP:	-0.10740

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Specification

The 3H-Pyrazol-3-one,2,4-dihydro-4,5-dimethyl-, with the CAS registry number 6628-22-4, is also known as 4,5-Dimethyl-1,2-dihydro-3H-pyrazol-3-one. It belongs to the product categories of Heterocyclic Compounds; Heterocycles. Its EINECS registry number is 229-608-6. This chemical's molecular formula is C₅H₈N₂O and molecular weight is 112.12982. Its IUPAC name is called 3,4-dimethyl-1,4-dihydropyrazol-5-one. This chemical is white solid.

Physical properties of 3H-Pyrazol-3-one,2,4-dihydro-4,5-dimethyl-: (1)ACD/LogP: 0.79; (2)ACD/LogD (pH 5.5): 0.34; (3)ACD/LogD (pH 7.4): 0.37; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.06; (6)ACD/KOC (pH 5.5): 31.06; (7)ACD/KOC (pH 7.4): 33.35; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)Index of Refraction: 1.469; (11)Molar Refractivity: 29.67 cm³; (12)Molar Volume: 106.5 cm³; (13)Surface Tension: 26.8 dyne/cm; (14)Density: 1.052 g/cm³; (15)Flash Point: 139.7 °C; (16)Enthalpy of Vaporization: 56.99 kJ/mol; (17)Boiling Point: 307.5 °C at 760 mmHg; (18)Vapour Pressure: 0.000399 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methyl-3-oxo-butyric acid ethyl ester. This reaction will need reagent NH₂NH₂ and solvent ethanol. The reaction time is 60 min.

Uses of 3H-Pyrazol-3-one,2,4-dihydro-4,5-dimethyl-: it can be used to produce 2,3,7-trimethyl-pyrazolo[1,2-a]pyrazole-1,5-dione at temperature of 200 - 220 °C. The yield is about 36%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1C(=NNC1=O)C
(2)InChI: InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h3H,1-2H3,(H,7,8)
(3)InChIKey: PRCIXKQBKWRGMA-UHFFFAOYSA-N