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

• ChemBase ID: 72011
• Molecular Formular: C6H7Cl3N2O
• Molecular Mass: 229.49158
• Monoisotopic Mass: 227.96239589
• SMILES: n1(cc(cn1)C(C(Cl)(Cl)Cl)O)C
• Canonical SMILES: Cn1ncc(c1)C(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C6H7Cl3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3,5,12H,1H3
• InChIKey: ZAFWLEBYKKUUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol
• Synonyms: 2,2,2-Trichloro-1-(1-methyl-1H-pyrazol-4-yl)ethanol

Database IDs

• PubChem SID: 162103856
• PubChem CID: 56763798

CALCULATED PROPERTIES

• Acid pKa: 11.517275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2686201
• LogD (pH = 7.4): 1.2686453
• Log P: 1.2686791
• Molar Refractivity: 61.402 cm^3
• Polarizability: 18.967636 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT