4-iodo-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 291529
• Molecular Formular: C4H2F3IN2
• Molecular Mass: 261.9717596
• Monoisotopic Mass: 261.92148073
• SMILES: FC(c1n[nH]cc1I)(F)F
• Canonical SMILES: FC(c1n[nH]cc1I)(F)F
• InChI: InChI=1S/C4H2F3IN2/c5-4(6,7)3-2(8)1-9-10-3/h1H,(H,9,10)
• InChIKey: XRUHSOXIZMYOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-iodo-3-(trifluoromethyl)-1H-pyrazole
• Synonyms: 4-Iodo-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 866638-72-4
• MDL Number: MFCD08064883
• PubChem SID: 180677060
• PubChem CID: 16069792

CALCULATED PROPERTIES

• Acid pKa: 12.706313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4700727
• LogD (pH = 7.4): 2.470071
• Log P: 2.470073
• Molar Refractivity: 38.7096 cm^3
• Polarizability: 14.349542 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%