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

• ChemBase ID: 100191
• Molecular Formular: C11H5Cl2F3N2O
• Molecular Mass: 309.0714096
• Monoisotopic Mass: 307.97310281
• SMILES: n1(c2ccc(cc2)C(F)(F)F)c(=O)c(c(cn1)Cl)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H5Cl2F3N2O/c12-8-5-17-18(10(19)9(8)13)7-3-1-6(2-4-7)11(14,15)16/h1-5H
• InChIKey: JPRADYWRQUBOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
• Synonyms: 4,5-Dichloro-2-[4-(trifluoromethyl)phenyl]-2H-pyridazin-3-one 95%; 4,5-Dichloro-2-(4-(trifluoroMethyl)phenyl)pyridazin-3(2H)-one

Database IDs

• CAS Number: 62436-07-1
• MDL Number: MFCD01313341
• PubChem SID: 162086272
• PubChem CID: 2774036

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: 23.778246 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%