2,2,2-trichloro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 72007
• Molecular Formular: C8H11Cl3N2O
• Molecular Mass: 257.54474
• Monoisotopic Mass: 255.99369602
• SMILES: n1(c(c(c(n1)C)C(C(Cl)(Cl)Cl)O)C)C
• Canonical SMILES: Cc1nn(c(c1C(C(Cl)(Cl)Cl)O)C)C
• InChI: InChI=1S/C8H11Cl3N2O/c1-4-6(5(2)13(3)12-4)7(14)8(9,10)11/h7,14H,1-3H3
• InChIKey: RQFQZKJPUASTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trichloro-1-(trimethylpyrazol-4-yl)ethanol
• Synonyms: 2,2,2-Trichloro-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol

Database IDs

• PubChem SID: 162103854
• PubChem CID: 56763794

CALCULATED PROPERTIES

• Acid pKa: 11.522435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5979933
• LogD (pH = 7.4): 1.5995575
• Log P: 1.5996107
• Molar Refractivity: 71.1432 cm^3
• Polarizability: 22.435732 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT