4,5-dichloro-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 167159
• Molecular Formular: C11H5Cl2F3N2O
• Molecular Mass: 309.0714096
• Monoisotopic Mass: 307.97310281
• SMILES: c1(cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H5Cl2F3N2O/c12-8-5-17-18(10(19)9(8)13)7-3-1-2-6(4-7)11(14,15)16/h1-5H
• InChIKey: JPOZWFWEIRIGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
• Synonyms: 4,5-Dichloro-2-[3-(trifluoromethyl)phenyl]-3(2H)pyridazinone; 4,5-Dichloro-2-(3-trifluoromethylphenyl)-3(2H)pyridazinone; 4,5-dichloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one

Database IDs

• CAS Number: 26806-47-3
• MDL Number: MFCD00023648
• PubChem SID: 162261292
• PubChem CID: 826560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5280817
• LogD (pH = 7.4): 3.5280817
• Log P: 3.5280817
• Molar Refractivity: 66.1915 cm^3
• Polarizability: 23.778381 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - D435900

Norflurazon (N684500) intermediate.

REFERENCES

• Mazzola, E.P., et al.: J. Agric. Food Chem., 32, 1102 (1984)