5-ethoxy-1-methyl-3-(trichloromethyl)-1H-pyrazole

• ChemBase ID: 803968
• Molecular Formular: C7H9Cl3N2O
• Molecular Mass: 243.51816
• Monoisotopic Mass: 241.97804596
• SMILES: n1(nc(cc1OCC)C(Cl)(Cl)Cl)C
• Canonical SMILES: CCOc1cc(nn1C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H9Cl3N2O/c1-3-13-6-4-5(7(8,9)10)11-12(6)2/h4H,3H2,1-2H3
• InChIKey: OVKWQGDSICLTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1-methyl-3-(trichloromethyl)-1H-pyrazole
• IUPAC Traditional name: 5-ethoxy-1-methyl-3-(trichloromethyl)pyrazole
• Synonyms: 3-(TRICHLOROMETHYL)-5-ETHOXY-1-METHYL-1H-PYRAZOLE

Database IDs

• CAS Number: 639815-75-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5732794
• LogD (pH = 7.4): 2.573292
• Log P: 2.5732923
• Molar Refractivity: 65.5326 cm^3
• Polarizability: 20.826416 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%