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

• ChemBase ID: 63603
• Molecular Formular: C8H8BrN
• Molecular Mass: 198.05982
• Monoisotopic Mass: 196.98401126
• SMILES: c1cc2CNCc2cc1Br
• Canonical SMILES: Brc1ccc2c(c1)CNC2
• InChI: InChI=1S/C8H8BrN/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3,10H,4-5H2
• InChIKey: KJCXRORGYAHAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127168-84-7
• MDL Number: MFCD08234718
• PubChem SID: 162029342
• PubChem CID: 14795871

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

Physical Property

• Hydrophobicity(logP): 1.899

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%