4,5,6,7-tetrafluoro-1H-indole

• ChemBase ID: 8040
• Molecular Formular: C8H3F4N
• Molecular Mass: 189.1097328
• Monoisotopic Mass: 189.02016198
• SMILES: c1(c(c(c2c(c1F)[nH]cc2)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c2c(c1F)[nH]cc2
• InChI: InChI=1S/C8H3F4N/c9-4-3-1-2-13-8(3)7(12)6(11)5(4)10/h1-2,13H
• InChIKey: DTNBMVQXEVNTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrafluoro-1H-indole
• IUPAC Traditional name: 4,5,6,7-tetrafluoro-1H-indole
• Synonyms: 4,5,6,7-Tetrafluoro-1H-indole 98%; 4,5,6,7-Tetrafluoroindole

Database IDs

• CAS Number: 16264-67-8
• MDL Number: MFCD00236717
• PubChem SID: 160971347
• PubChem CID: 140051

CALCULATED PROPERTIES

• Acid pKa: 14.51342
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6428156
• LogD (pH = 7.4): 2.6428156
• Log P: 2.6428156
• Molar Refractivity: 38.0101 cm^3
• Polarizability: 14.489197 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91°C

Safety Information

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

Product Information

• Purity: 98%