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

• ChemBase ID: 40661
• Molecular Formular: C7H8ClF3N2O
• Molecular Mass: 228.5994296
• Monoisotopic Mass: 228.02772523
• SMILES: c1(c(c(n(n1)C)Cl)C(O)C)C(F)(F)F
• Canonical SMILES: CC(c1c(Cl)n(nc1C(F)(F)F)C)O
• InChI: InChI=1S/C7H8ClF3N2O/c1-3(14)4-5(7(9,10)11)12-13(2)6(4)8/h3,14H,1-2H3
• InChIKey: SDJZRAZGACHQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
• Synonyms: 1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-ol; 1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-ethanol

Database IDs

• MDL Number: MFCD04117790
• PubChem SID: 162045424
• PubChem CID: 2783007

CALCULATED PROPERTIES

• Acid pKa: 13.972471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.633085
• LogD (pH = 7.4): 1.6330851
• Log P: 1.6330853
• Molar Refractivity: 56.6037 cm^3
• Polarizability: 16.651278 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%