5,7-difluoro-1H-indole

• ChemBase ID: 99784
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: [nH]1c2c(cc(cc2F)F)cc1
• Canonical SMILES: Fc1cc(F)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5F2N/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H
• InChIKey: WZPOGQRJXZGSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-1H-indole
• IUPAC Traditional name: 5,7-difluoro-1H-indole
• Synonyms: 5,7-Difluoroindole; 5,7-difluoro-1H-indole

Database IDs

• CAS Number: 301856-25-7
• MDL Number: MFCD01075215
• PubChem SID: 162086032
• PubChem CID: 2778730

CALCULATED PROPERTIES

• Acid pKa: 14.868579
• 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: 14.857523 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.602

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%