3,4-difluoro-1H-pyrrole

• ChemBase ID: 804989
• Molecular Formular: C4H3F2N
• Molecular Mass: 103.0701264
• Monoisotopic Mass: 103.02335554
• SMILES: [nH]1cc(c(c1)F)F
• Canonical SMILES: Fc1c[nH]cc1F
• InChI: InChI=1S/C4H3F2N/c5-3-1-7-2-4(3)6/h1-2,7H
• InChIKey: BMJOPWQYDZAFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-1H-pyrrole
• IUPAC Traditional name: 3,4-difluoro-1H-pyrrole
• Synonyms: 3,4-DIFLUORO-1H-PYRROLE

Database IDs

• CAS Number: 120047-51-0

CALCULATED PROPERTIES

• Acid pKa: 14.15716
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.3385338
• LogD (pH = 7.4): 1.3385338
• Log P: 1.3385338
• Molar Refractivity: 21.2496 cm^3
• Polarizability: 7.5997133 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%