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5-Iodopyridazin-3(2H)-one (825633-94-1)

Identification
Name:5-Iodopyridazin-3(2H)-one
Synonyms:5-Iodo-2,3-dihydropyridazin-3-one;
CAS:825633-94-1
Molecular Formula: C4H3IN2O
Molecular Weight: 221.98
InChI: InChI=1/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
Molecular Structure: (C4H3IN2O) 5-Iodo-2,3-dihydropyridazin-3-one;
Properties
Density:2.40
Refractive index:1.761
Specification:

The systematic name of 5-Iodopyridazin-3(2H)-one is 5-iodopyridazin-3(2H)-one. With the CAS registry number 825633-94-1, it is also named as 5-Iodo-2,3-dihydropyridazin-3-one. In addition, its molecular formula is C4H3IN2O and molecular weight is 221.98.

The other characteristics of 5-Iodopyridazin-3(2H)-one can be summarized as: (1)ACD/LogP: -0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30; (8)ACD/KOC (pH 7.4): 30; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 0; (12)Nominal mass: 222; (13)Average mass: 221.9839; (14)Monoisotopic mass: 221.928998; (15)Polar Surface Area: 41.46 Å2; (16)Index of Refraction: 1.761; (17)Molar Refractivity: 38.038 cm3; (18)Molar Volume: 92.371 cm3; (19)Polarizability: 15.08×10-24cm3; (20)Surface Tension: 64.635 dyne/cm; (21)Density: 2.403 g/cm3; (22)Melting point: 147-148 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:IC=1/C=N\NC(=O)C=1
(2)InChI:InChI=1/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
(3)InChIKey:UZWMMCWOUBWROK-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
(5)Std. InChIKey:UZWMMCWOUBWROK-UHFFFAOYSA-N

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