4-nitro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 70303
• Molecular Formular: C8H4N2O4
• Molecular Mass: 192.12836
• Monoisotopic Mass: 192.01710662
• SMILES: C1(=O)c2c(C(=O)N1)c(ccc2)[N+](=O)[O-]
• Canonical SMILES: O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)
• InChIKey: BONIIQYTWOPUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 3-nitrophthalimide
• Synonyms: 3-Nitrophthalimide; 3-Nitrophthalimide; 4-nitro-2,3-dihydro-1H-isoindole-1,3-dione; 3-硝基邻苯二甲酰亚胺

Database IDs

• CAS Number: 603-62-3
• EC Number: 210-051-2
• MDL Number: MFCD00041852
• Beilstein Number: 179965
• PubChem SID: 24865885; 162036026
• PubChem CID: 11779

CALCULATED PROPERTIES

• Polarizability: 16.207901 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.1975193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6247526
• LogD (pH = 7.4): 0.22714244
• Log P: 0.63340724
• Molar Refractivity: 45.6353 cm^3

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C; 213-215 °C(lit.); 217-221°C
• Hydrophobicity(logP): 1.368

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H4N2O4

DETAILS

Sigma Aldrich - 414034

Packaging
10 g in glass bottle