5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 41862
• Molecular Formular: C12H7Cl2F3N2O2
• Molecular Mass: 339.0973896
• Monoisotopic Mass: 337.98366749
• SMILES: c1(c(c(n(n1)C)Oc1c(cc(cc1)Cl)Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Oc2ccc(cc2Cl)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H7Cl2F3N2O2/c1-19-11(7(5-20)10(18-19)12(15,16)17)21-9-3-2-6(13)4-8(9)14/h2-5H,1H3
• InChIKey: CMSJMPQRMWUIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• Synonyms: 5-(2,4-Dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde; 5-(2,4-Dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97%

Database IDs

• MDL Number: MFCD01935965
• PubChem SID: 162046625
• PubChem CID: 2774034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1749744
• LogD (pH = 7.4): 4.1749744
• Log P: 4.1749744
• Molar Refractivity: 82.2508 cm^3
• Polarizability: 26.387299 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127.5-129°C; 128-129°C

Safety Information

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

Product Information

• Purity: >95%