2-(1-oxo-1-phenylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 52201
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: C(=O)(C(C)N1C(=O)c2c(C1=O)cccc2)c1ccccc1
• Canonical SMILES: CC(N1C(=O)c2c(C1=O)cccc2)C(=O)c1ccccc1
• InChI: InChI=1S/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3
• InChIKey: CKLKGWHINGNHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1-phenylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1-oxo-1-phenylpropan-2-yl)isoindole-1,3-dione
• Synonyms: α-Phthalimidopropiophenone

Database IDs

• CAS Number: 19437-20-8
• MDL Number: MFCD00060520
• PubChem SID: 162056964
• PubChem CID: 519663

CALCULATED PROPERTIES

• Acid pKa: 15.768094
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7180858
• LogD (pH = 7.4): 2.7180858
• Log P: 2.7180858
• Molar Refractivity: 78.6071 cm^3
• Polarizability: 29.300137 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%