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

• ChemBase ID: 41610
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(c(c(n(n1)C)Oc1ccccc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H9F3N2O2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3
• InChIKey: JDLPKSIFGPLXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109925-42-0
• MDL Number: MFCD01936001
• PubChem SID: 162046373
• PubChem CID: 2775493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.966885
• LogD (pH = 7.4): 2.9668853
• Log P: 2.9668853
• Molar Refractivity: 72.6412 cm^3
• Polarizability: 22.385948 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

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

Product Information

• Purity: >95%; 97%