1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

• ChemBase ID: 144901
• Molecular Formular: C10H4N2O4
• Molecular Mass: 216.14976
• Monoisotopic Mass: 216.01710662
• SMILES: c1c2c(cc3c1c(=O)[nH]c3=O)c(=O)[nH]c2=O
• Canonical SMILES: O=c1[nH]c(=O)c2c1cc1c(=O)[nH]c(=O)c1c2
• InChI: InChI=1S/C10H4N2O4/c13-7-3-1-4-6(10(16)12-8(4)14)2-5(3)9(15)11-7/h1-2H,(H,11,13,15)(H,12,14,16)
• InChIKey: UGQZLDXDWSPAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• IUPAC Traditional name: 2H,6H-pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• Synonyms: Reillex® 402; Benzene-1,2,4,5-tetracarboxylic diimide; Pyromellitic diimide; 苯-1,2,4,5-四羧酸二酰亚胺; 均苯四甲酸二酰亚胺

Database IDs

• CAS Number: 2550-73-4
• EC Number: 219-852-1
• MDL Number: MFCD00005004
• Beilstein Number: 214780
• PubChem SID: 162239113; 24898838
• PubChem CID: 75696

CALCULATED PROPERTIES

• Molar Refractivity: 52.5716 cm^3
• Polarizability: 18.177094 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.576435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5867596
• LogD (pH = 7.4): -0.61415243
• Log P: -0.58639973

PROPERTIES

Physical Property

• Melting Point: >300°C; >320 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H4N2O4

DETAILS

Sigma Aldrich - P73005

Packaging
25, 100 g in poly bottle
Legal Information
Reillex is a registered trademark of Vertellus Specialties, Inc.