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

• ChemBase ID: 41864
• Molecular Formular: C12H8Cl3F3N2O
• Molecular Mass: 359.5589296
• Monoisotopic Mass: 357.96543059
• SMILES: c1(c(c(n(n1)C)Oc1c(cc(cc1)Cl)Cl)CCl)C(F)(F)F
• Canonical SMILES: ClCc1c(Oc2ccc(cc2Cl)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H8Cl3F3N2O/c1-20-11(7(5-13)10(19-20)12(16,17)18)21-9-3-2-6(14)4-8(9)15/h2-4H,5H2,1H3
• InChIKey: LIZVBBQENBMZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00664860
• PubChem SID: 162046627
• PubChem CID: 2773800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0497136
• LogD (pH = 7.4): 5.049714
• Log P: 5.049714
• Molar Refractivity: 85.5337 cm^3
• Polarizability: 28.144272 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

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

Product Information

• Purity: >95%