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

• ChemBase ID: 68547
• Molecular Formular: C8H9BrClN
• Molecular Mass: 234.52076
• Monoisotopic Mass: 232.96068897
• SMILES: C1NCc2cc(ccc12)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)CNC2.Cl
• InChI: InChI=1S/C8H8BrN.ClH/c9-8-2-1-6-4-10-5-7(6)3-8;/h1-3,10H,4-5H2;1H
• InChIKey: GDMXNYRWVLBUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 919346-89-7
• MDL Number: MFCD10700135
• PubChem SID: 162034278
• PubChem CID: 49853471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0765511
• LogD (pH = 7.4): 0.19875064
• Log P: 2.0515745
• Molar Refractivity: 45.4834 cm^3
• Polarizability: 17.540693 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%