5-chloro-6-nitro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 86955
• Molecular Formular: C8H3ClN2O4
• Molecular Mass: 226.57342
• Monoisotopic Mass: 225.97813427
• SMILES: N1C(=O)c2cc(c(cc2C1=O)Cl)[N+](=O)[O-]
• Canonical SMILES: O=C1NC(=O)c2c1cc([N+](=O)[O-])c(c2)Cl
• InChI: InChI=1S/C8H3ClN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)
• InChIKey: ADLVDYMTBOSDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-nitro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-chloro-6-nitro-2H-isoindole-1,3-dione
• Synonyms: 5-Chloro-6-nitroisoindoline-1,3-dione; 4-Chloro-5-nitrophthalimide; 4-Chloro-5-nitrophthalimide; 4-氯-5-硝基邻苯二甲酰亚胺

Database IDs

• CAS Number: 6015-57-2
• EC Number: 000-000-0
• MDL Number: MFCD00052331
• Beilstein Number: 1536189
• PubChem SID: 162074071
• PubChem CID: 2801129

CALCULATED PROPERTIES

• Acid pKa: 7.8840847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2356267
• LogD (pH = 7.4): 1.1158097
• Log P: 1.2374519
• Molar Refractivity: 50.4401 cm^3
• Polarizability: 18.226852 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-203°C; 201-203°C
• Density: 1.725
• Refractive Index: 1.6666

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%