5-bromo-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 241233
• Molecular Formular: C8H9BrClN
• Molecular Mass: 234.52076
• Monoisotopic Mass: 232.96068897
• SMILES: c12c(cc(cc2)Br)CCN1.Cl
• Canonical SMILES: Brc1ccc2c(c1)CCN2.Cl
• InChI: InChI=1S/C8H8BrN.ClH/c9-7-1-2-8-6(5-7)3-4-10-8;/h1-2,5,10H,3-4H2;1H
• InChIKey: JKJBSPYKVDWLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1H-indole hydrochloride
• Synonyms: 5-bromo-2,3-dihydro-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD12761538
• PubChem SID: 164297143
• PubChem CID: 57370238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2170289
• LogD (pH = 7.4): 2.2541702
• Log P: 2.2546651
• Molar Refractivity: 47.1842 cm^3
• Polarizability: 17.118357 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.941

Product Information

• Purity: 95%