2-ethenyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 59171
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C=C
• Canonical SMILES: C=CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H7NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h2-6H,1H2
• InChIKey: IGDLZDCWMRPMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-ethenylisoindole-1,3-dione
• Synonyms: 2-ethenyl-2,3-dihydro-1H-isoindole-1,3-dione; 2-Vinyl-1H-isoindole-1,3(2H)-dione; N-Vinylphthalimide; N-乙烯酞亚胺; N-乙烯基邻苯亚胺

Database IDs

• CAS Number: 3485-84-5
• EC Number: 222-473-4
• MDL Number: MFCD00078446
• Beilstein Number: 127880
• PubChem SID: 24861683; 162063934
• PubChem CID: 77035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4217736
• LogD (pH = 7.4): 1.4217736
• Log P: 1.4217736
• Molar Refractivity: 47.9037 cm^3
• Polarizability: 17.577848 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C; 84-86 °C(lit.); 84-88°C
• Hydrophobicity(logP): 1.959

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - 349542

Packaging
1, 5 g in glass bottle