5,6-difluoro-1H-indole

• ChemBase ID: 16292
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: [nH]1ccc2cc(c(cc12)F)F
• Canonical SMILES: Fc1cc2[nH]ccc2cc1F
• InChI: InChI=1S/C8H5F2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-4,11H
• InChIKey: YCVSNMPGFSFANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1H-indole
• IUPAC Traditional name: 5,6-difluoro-1H-indole
• Synonyms: 5,6-Difluoro-1H-indole; 5,6-Difluoroindole

Database IDs

• CAS Number: 169674-01-5
• MDL Number: MFCD01075212
• PubChem SID: 160979599
• PubChem CID: 2778732

CALCULATED PROPERTIES

• Acid pKa: 16.1852
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3574116
• LogD (pH = 7.4): 2.3574116
• Log P: 2.3574116
• Molar Refractivity: 37.5773 cm^3
• Polarizability: 14.84871 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%