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

• ChemBase ID: 85548
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: N1(C(=O)c2ccccc2C1=O)C(=O)C
• Canonical SMILES: CC(=O)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H7NO3/c1-6(12)11-9(13)7-4-2-3-5-8(7)10(11)14/h2-5H,1H3
• InChIKey: INZUQGFQRYAKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-acetylisoindole-1,3-dione
• Synonyms: N-Acetylphthalimide; 2-Acetyl-1H-isoindole-1,3(2H)-dione; N-Acetylphthalimide; N-乙酰邻苯二甲酰亚胺; N-乙酰基邻苯二甲酰亚胺

Database IDs

• CAS Number: 1971-49-9
• EC Number: 000-000-0
• MDL Number: MFCD00023054
• Beilstein Number: 144637
• PubChem SID: 24868980; 162072664
• PubChem CID: 243267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68203133
• LogD (pH = 7.4): 0.68203133
• Log P: 0.68203133
• Molar Refractivity: 48.8807 cm^3
• Polarizability: 17.946196 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139°C; 139 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7NO3

DETAILS

Sigma Aldrich - 454842

Packaging
10 g in glass bottle