4,7-difluoro-1H-indole

• ChemBase ID: 99785
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: [nH]1c2c(c(ccc2F)F)cc1
• Canonical SMILES: Fc1ccc(c2c1[nH]cc2)F
• InChI: InChI=1S/C8H5F2N/c9-6-1-2-7(10)8-5(6)3-4-11-8/h1-4,11H
• InChIKey: WXDUAQYBARJXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-difluoro-1H-indole
• IUPAC Traditional name: 4,7-difluoro-1H-indole
• Synonyms: 4,7-Difluoro-1H-indole

Database IDs

• CAS Number: 247564-55-2
• MDL Number: MFCD01075214
• PubChem SID: 162086033
• PubChem CID: 2778734

CALCULATED PROPERTIES

• Acid pKa: 14.477632
• 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: 14.862521 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%