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

• ChemBase ID: 39976
• Molecular Formular: C13H11F3N2O2
• Molecular Mass: 284.2338496
• Monoisotopic Mass: 284.07726226
• SMILES: c1(c(c(nn1C)C)C=O)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H11F3N2O2/c1-8-11(7-19)12(18(2)17-8)20-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3
• InChIKey: DYGWMDGJMIQAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbaldehyde
• Synonyms: 1,3-Dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde; 1,3-Dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 109925-28-2
• MDL Number: MFCD00215392
• PubChem SID: 161003283
• PubChem CID: 2782966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7122135
• LogD (pH = 7.4): 2.7124026
• Log P: 2.712405
• Molar Refractivity: 77.6047 cm^3
• Polarizability: 24.10949 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

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

Product Information

• Purity: >95%