1H,2H,3H-benzo[f]isoindole-1,3-dione

• ChemBase ID: 147820
• Molecular Formular: C12H7NO2
• Molecular Mass: 197.18948
• Monoisotopic Mass: 197.04767847
• SMILES: c1ccc2cc3c(cc2c1)C(=O)NC3=O
• Canonical SMILES: O=C1NC(=O)c2c1cc1ccccc1c2
• InChI: InChI=1S/C12H7NO2/c14-11-9-5-7-3-1-2-4-8(7)6-10(9)12(15)13-11/h1-6H,(H,13,14,15)
• InChIKey: ODBPKBWAGSAZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-benzo[f]isoindole-1,3-dione
• IUPAC Traditional name: 2H-benzo[f]isoindole-1,3-dione
• Synonyms: 2,3-Naphthalenedicarboximide

Database IDs

• CAS Number: 4379-54-8
• MDL Number: MFCD00134504
• PubChem SID: 162242003; 24863672
• PubChem CID: 335194

CALCULATED PROPERTIES

• Acid pKa: 8.337263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6822377
• LogD (pH = 7.4): 1.6359481
• Log P: 1.6828998
• Molar Refractivity: 55.765 cm^3
• Polarizability: 21.631577 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-276 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H7NO2

DETAILS

Sigma Aldrich - 379581

Packaging
1 g in glass bottle