4-chloro-5-phenyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 7296
• Molecular Formular: C10H6ClF3N2
• Molecular Mass: 246.6162496
• Monoisotopic Mass: 246.01716054
• SMILES: c1(c(c([nH]n1)c1ccccc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1c([nH]nc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H6ClF3N2/c11-7-8(6-4-2-1-3-5-6)15-16-9(7)10(12,13)14/h1-5H,(H,15,16)
• InChIKey: RJIXEBOSMSSXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-phenyl-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 4-Chloro-3-(trifluoromethyl)-5-(phenyl)pyrazole; 4-Chloro-5-phenyl-3-(trifluoromethyl)pyrazole 97%

Database IDs

• CAS Number: 235106-13-5
• MDL Number: MFCD00155725
• PubChem SID: 160970603
• PubChem CID: 688688

CALCULATED PROPERTIES

• Acid pKa: 12.129751
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7123995
• LogD (pH = 7.4): 3.7123919
• Log P: 3.7123997
• Molar Refractivity: 55.1656 cm^3
• Polarizability: 21.09714 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%