[5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 41863
• Molecular Formular: C12H9Cl2F3N2O2
• Molecular Mass: 341.1132696
• Monoisotopic Mass: 339.99931756
• SMILES: c1(c(c(nn1C)C(F)(F)F)CO)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: OCc1c(Oc2ccc(cc2Cl)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H9Cl2F3N2O2/c1-19-11(7(5-20)10(18-19)12(15,16)17)21-9-3-2-6(13)4-8(9)14/h2-4,20H,5H2,1H3
• InChIKey: UNTXYNQDAUADSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
• Synonyms: [5-(2,4-Dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD06203030
• PubChem SID: 162046626
• PubChem CID: 18526021

CALCULATED PROPERTIES

• Acid pKa: 13.907213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.695122
• LogD (pH = 7.4): 3.6951222
• Log P: 3.6951225
• Molar Refractivity: 82.4827 cm^3
• Polarizability: 26.91476 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 83 °C; 79-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%