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

• ChemBase ID: 803969
• Molecular Formular: C6H7Cl3N2O
• Molecular Mass: 229.49158
• Monoisotopic Mass: 227.96239589
• SMILES: [nH]1nc(cc1OCC)C(Cl)(Cl)Cl
• Canonical SMILES: CCOc1[nH]nc(c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H7Cl3N2O/c1-2-12-5-3-4(10-11-5)6(7,8)9/h3H,2H2,1H3,(H,10,11)
• InChIKey: MYNCGHSDHJJRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-3-(trichloromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-ethoxy-5-(trichloromethyl)-2H-pyrazole
• Synonyms: 3-(TRICHLOROMETHYL)-5-ETHOXY-1H-PYRAZOLE

Database IDs

• CAS Number: 639815-73-9

CALCULATED PROPERTIES

• Acid pKa: 8.961968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4494522
• LogD (pH = 7.4): 2.43816
• Log P: 2.4496162
• Molar Refractivity: 50.3166 cm^3
• Polarizability: 19.094143 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%