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

• ChemBase ID: 89337
• Molecular Formular: C8H4N2O4
• Molecular Mass: 192.12836
• Monoisotopic Mass: 192.01710662
• SMILES: N1C(=O)c2c(ccc(c2)[N+](=O)[O-])C1=O
• Canonical SMILES: O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O4/c11-7-5-2-1-4(10(13)14)3-6(5)8(12)9-7/h1-3H,(H,9,11,12)
• InChIKey: ANYWGXDASKQYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-nitrophthalimide
• Synonyms: 5-Nitro-1H-isoindole-1,3(2H)-dione; 4-Nitrophthalimide 98%; 5-Nitroisoindoline-1,3-dione; 4-Nitrophthalimide; 5-nitro-2,3-dihydro-1H-isoindole-1,3-dione; 4-Nitrophthalimide; 4-硝基邻二苯甲酰亚胺

Database IDs

• CAS Number: 89-40-7
• EC Number: 201-905-5
• MDL Number: MFCD00005884
• Beilstein Number: 180224
• PubChem SID: 162076217; 24860025
• PubChem CID: 6969

CALCULATED PROPERTIES

• Acid pKa: 7.9185686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63171965
• LogD (pH = 7.4): 0.5199106
• Log P: 0.63340724
• Molar Refractivity: 45.6353 cm^3
• Polarizability: 16.204733 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-199 °C(lit.); 196 - 198°C; 200-204°C; 203-205°C
• Hydrophobicity(logP): 1.368

Safety Information

• Storage Warning: Irritant
• RTECS: TI5625000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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+%; 98%
• Empirical Formula (Hill Notation): C8H4N2O4

DETAILS

Sigma Aldrich - 332097

Packaging
25 g in poly bottle
5 g in glass bottle