4-bromo-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 69053
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C1(=O)NCc2c(cccc12)Br
• Canonical SMILES: O=C1NCc2c1cccc2Br
• InChI: InChI=1S/C8H6BrNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11)
• InChIKey: TYRICULVJRGSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-bromo-2,3-dihydroisoindol-1-one
• Synonyms: 4-Bromoisoindolin-1-one

Database IDs

• CAS Number: 337536-15-9
• MDL Number: MFCD09701286
• PubChem SID: 162034782
• PubChem CID: 21907509

CALCULATED PROPERTIES

• Acid pKa: 13.5483265
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5675421
• LogD (pH = 7.4): 1.5675418
• Log P: 1.5675421
• Molar Refractivity: 46.2105 cm^3
• Polarizability: 17.155167 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%