4-bromo-2,3-dihydro-1H-indole

• ChemBase ID: 293514
• Molecular Formular: C8H8BrN
• Molecular Mass: 198.05982
• Monoisotopic Mass: 196.98401126
• SMILES: Brc1cccc2c1CCN2
• Canonical SMILES: Brc1cccc2c1CCN2
• InChI: InChI=1S/C8H8BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
• InChIKey: YCJCSDSXVHEBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-bromo-2,3-dihydro-1H-indole
• Synonyms: 4-Bromoindoline

Database IDs

• CAS Number: 86626-38-2
• PubChem SID: 180679045
• PubChem CID: 13098386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2297938
• LogD (pH = 7.4): 2.2543428
• Log P: 2.2546651
• Molar Refractivity: 47.1842 cm^3
• Polarizability: 17.119827 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%