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13327-27-0

Basic Information
CAS No.: 13327-27-0
Name: 6-Methylpyridazin-3(2H)-one
Article Data: 32
Molecular Structure:
Molecular Structure of 13327-27-0 (6-Methylpyridazin-3(2H)-one)
Formula: C5H6N2O
Molecular Weight: 110.115
Synonyms: 3-Hydroxy-6-methylpyridazine;4-Methyl-5,6-diaza-2,4-cyclohexadien-1-one;6-Methyl-2H-pyridazin-3-one;6-Methyl-2H-pyridazine-3-one;6-Methyl-3(2H)-pyridazinone;6-Methyl-3-pyridazinone;NSC 10841;NSC 17180;
EINECS: 236-367-0
Density: 1.22 g/cm3
Melting Point: 143-145 °C
Boiling Point: 310.3 °C at 760 mmHg
Flash Point: 141.5 °C
Appearance: colorless crystals
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes: 22-36/37/38
Safety: 22-24/25
PSA: 45.75000
LogP: 0.07830
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Specification

The IUPAC name of 6-Methylpyridazin-3(2H)-one is 3-methyl-1H-pyridazin-6-one. With the CAS registry number 13327-27-0, it is also named as 6-Methylpyridazin-3-one. Besides, it is colorless crystals, which should be stored in closed, cool, dry and ventilated place at room temperature. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes. In addition, its molecular formula is C5H6N2O and molecular weight is 110.11.

The other characteristics of this product can be summarized as: (1)EINECS: 236-367-0; (2)ACD/LogP: -0.77; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.77; (5)ACD/LogD (pH 7.4): -0.77; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 9.08; (9)ACD/KOC (pH 7.4): 9.08; (10)#H bond acceptors: 3; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 0; (13)Polar Surface Area: 32.67 Å2; (14)Index of Refraction: 1.576; (15)Molar Refractivity: 29.8 cm3; (16)Molar Volume: 89.9 cm3; (17)Polarizability: 11.81×10-24cm3; (18)Surface Tension: 42.8 dyne/cm; (19)Density: 1.22 g/cm3; (20)Flash Point: 141.5 °C; (21)Melting Point: 143-145 °C; (22)Enthalpy of Vaporization: 57.31 kJ/mol; (23)Boiling Point: 310.3 °C at 760 mmHg; (24)Vapour Pressure: 0.000331 mmHg at 25 °C.

Preparation of 6-Methylpyridazin-3(2H)-one: this chemical can be prepared by the reaction of Hydrazine hydrate with Furfuryl alcohol. Moreover, it can be produced by 6-methyl-4,5-dihydro-2H-pyridazin-3-one.



This reaction needs selenium dioxide and 2-methoxy-ethanol by heating for 3 hours. The yield is 66 %.

Uses of 6-Methylpyridazin-3(2H)-one: this chemical is used as intermediate of sulfa drug. Additionally, it can react with 1-bromo-butane to get 2-butyl-6-methyl-2H-pyridazin-3-one.



This reaction needs KOH, TBAB and benzene at ambient temperature for 5 hours. The yield is 79 %.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC1=NNC(=O)C=C1
(2)InChI: InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
(3)InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N