[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 39603
• Molecular Formular: C6H6ClF3N2O
• Molecular Mass: 214.5728496
• Monoisotopic Mass: 214.01207516
• SMILES: c1(c(c(n(n1)C)Cl)CO)C(F)(F)F
• Canonical SMILES: OCc1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H6ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h13H,2H2,1H3
• InChIKey: FXYZKEABMLECRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
• Synonyms: [5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol; [5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol 95%

Database IDs

• MDL Number: MFCD00141467
• PubChem SID: 161002910
• PubChem CID: 1476999

CALCULATED PROPERTIES

• Acid pKa: 14.001654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.21651
• LogD (pH = 7.4): 1.2165102
• Log P: 1.2165103
• Molar Refractivity: 52.1849 cm^3
• Polarizability: 14.892973 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-95°C
• Boiling Point: 94 - 95 °C @ 0.8mm Hg; 94-95°C/0.8mm

Safety Information

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

Product Information

• Purity: >95%