5-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 146838
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: Cc1ccc2c(c1)C(=O)NC2=O
• Canonical SMILES: Cc1ccc2c(c1)C(=O)NC2=O
• InChI: InChI=1S/C9H7NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12)
• InChIKey: UKRUJPIJOJHCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-methyl-2H-isoindole-1,3-dione
• Synonyms: 4-Methylphthalimide; 4-甲基邻苯二甲酰亚胺

Database IDs

• CAS Number: 40314-06-5
• MDL Number: MFCD05155224
• PubChem SID: 24874224; 162241030
• PubChem CID: 5148269

CALCULATED PROPERTIES

• Acid pKa: 8.467807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2063333
• LogD (pH = 7.4): 1.1715711
• Log P: 1.2068444
• Molar Refractivity: 44.356 cm^3
• Polarizability: 15.918612 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196.5-199.5 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 521701

Packaging
5 g in glass bottle