1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 39606
• Molecular Formular: C13H8F6N2O2
• Molecular Mass: 338.2052392
• Monoisotopic Mass: 338.04899683
• SMILES: c1(c(c(n(n1)C)Oc1cc(ccc1)C(F)(F)F)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Oc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H8F6N2O2/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
• InChIKey: LVCVIYROIVOGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbaldehyde
• Synonyms: 1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoro-methyl)phenoxy]-1H-pyrazole-4-carbaldehyde; 1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxaldehyde 97%; 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD00243685
• PubChem SID: 161002913
• PubChem CID: 2775694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8447335
• LogD (pH = 7.4): 3.8447337
• Log P: 3.8447337
• Molar Refractivity: 78.6149 cm^3
• Polarizability: 23.962181 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 82 °C; 81-82°C

Safety Information

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

Product Information

• Purity: >95%