2-phenyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 151447
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1ccc(cc1)N1C(=O)c2ccccc2C1=O
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-9H
• InChIKey: MFUPLJQNEXUUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-phenylisoindole-1,3-dione
• Synonyms: N-Phenylphthalimide; 2-phenyl-2,3-dihydro-1H-isoindole-1,3-dione; 2-Phenylisoindole-1,3-dione; N-苯基邻苯二甲酰亚胺

Database IDs

• CAS Number: 520-03-6
• EC Number: 208-282-9
• MDL Number: MFCD00023044
• PubChem SID: 24866065; 162245600
• PubChem CID: 68215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5750575
• LogD (pH = 7.4): 2.5750575
• Log P: 2.5750575
• Molar Refractivity: 63.9891 cm^3
• Polarizability: 24.087322 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-207 °C(lit.); 208 - 210°C
• Hydrophobicity(logP): 2.393

Safety Information

• RTECS: TI5635800
• German water hazard class: 3

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C14H9NO2

DETAILS

Sigma Aldrich - 416274

Packaging
5 g in glass bottle