2-(8-bromooctyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 8905
• Molecular Formular: C16H20BrNO2
• Molecular Mass: 338.2395
• Monoisotopic Mass: 337.06774089
• SMILES: c1cc2c(cc1)C(=O)N(C2=O)CCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H20BrNO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20/h5-6,9-10H,1-4,7-8,11-12H2
• InChIKey: LAMUQORCSIHVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-bromooctyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(8-bromooctyl)isoindole-1,3-dione
• Synonyms: N-(8-Bromooctyl)phthalimide; 2-(8-BroMooctyl)isoindoline-1,3-dione

Database IDs

• CAS Number: 17702-83-9
• MDL Number: MFCD00060523
• PubChem SID: 160972212
• PubChem CID: 253681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.122681
• LogD (pH = 7.4): 4.122681
• Log P: 4.122681
• Molar Refractivity: 84.4523 cm^3
• Polarizability: 31.545837 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%