7-bromo-6-fluoro-1H-indole

• ChemBase ID: 99439
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: [nH]1c2c(c(ccc2cc1)F)Br
• Canonical SMILES: Fc1ccc2c(c1Br)[nH]cc2
• InChI: InChI=1S/C8H5BrFN/c9-7-6(10)2-1-5-3-4-11-8(5)7/h1-4,11H
• InChIKey: REKZBQHRHZATLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-6-fluoro-1H-indole
• IUPAC Traditional name: 7-bromo-6-fluoro-1H-indole
• Synonyms: 7-Bromo-6-fluoro-1H-indole

Database IDs

• CAS Number: 1000339-62-7
• MDL Number: MFCD09749664
• PubChem SID: 162085704
• PubChem CID: 26986020

CALCULATED PROPERTIES

• Acid pKa: 15.130061
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9834623
• LogD (pH = 7.4): 2.9834623
• Log P: 2.9834623
• Molar Refractivity: 44.9837 cm^3
• Polarizability: 17.99261 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold