methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 40727
• Molecular Formular: C13H8ClF3N2O3
• Molecular Mass: 332.6624296
• Monoisotopic Mass: 332.01755447
• SMILES: n1n(c(=O)cc(c1C(=O)OC)Cl)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1Cl
• InChI: InChI=1S/C13H8ClF3N2O3/c1-22-12(21)11-9(14)6-10(20)19(18-11)8-4-2-3-7(5-8)13(15,16)17/h2-6H,1H3
• InChIKey: HGSUELJOTQHWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• Synonyms: methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydro-3-pyridazinecarboxylate; 4-Chloro-1,6-dihydro-3-(methoxycarbonyl)-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine; 3-[4-Chloro-3-(methoxycarbonyl)-6-oxopyridazin-1(6H)-yl]benzotrifluoride; Methyl 4-chloro-1,6-dihydro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate; Methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)-phenyl]-1,6-dihydro-3-pyridazinecarboxylate

Database IDs

• CAS Number: 129109-18-8
• MDL Number: MFCD00141148
• PubChem SID: 162045490
• PubChem CID: 2775339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4621925
• LogD (pH = 7.4): 3.4621925
• Log P: 3.4621925
• Molar Refractivity: 72.4407 cm^3
• Polarizability: 26.374117 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%