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

• ChemBase ID: 146218
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1ccc(cc1)CN1C(=O)c2ccccc2C1=O
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: WITXFYCLPDFRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: N-benzylphthalimide
• Synonyms: N-Benzylphthalimide; 2-Benzylisoindoline-1,3-dione; N-苄基邻苯二甲酰亚胺

Database IDs

• CAS Number: 2142-01-0
• EC Number: 218-395-5
• MDL Number: MFCD00023077
• PubChem SID: 24865268; 162240417
• PubChem CID: 75059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6415722
• LogD (pH = 7.4): 2.6415722
• Log P: 2.6415722
• Molar Refractivity: 68.8241 cm^3
• Polarizability: 25.556456 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C15H11NO2

DETAILS

Sigma Aldrich - 404756

Packaging
100 g in glass bottle
25 g in poly bottle