4,5,6,7-tetrachloro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 77691
• Molecular Formular: C8HCl4NO2
• Molecular Mass: 284.91104
• Monoisotopic Mass: 282.876139
• SMILES: N1C(=O)c2c(c(c(c(c2Cl)Cl)Cl)Cl)C1=O
• Canonical SMILES: O=C1NC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl
• InChI: InChI=1S/C8HCl4NO2/c9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h(H,13,14,15)
• InChIKey: LPUUYZVKCMCHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrachloro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4,5,6,7-tetrachloro-2H-isoindole-1,3-dione
• Synonyms: 4,5,6,7-Tetrachloro-1H-isoindole-1,3(2H)-dione; 3,4,5,6-Tetrachlorophthalimide 98%; 4,5,6,7-Tetrachloroisoindole-1,3-dione; 3,4,5,6-Tetrachlorophthalimide; 4,5,6,7-Tetrachloroisoindoline-1,3-dione; 4,5,6,7-四氯邻苯二甲酰亚胺; 四氯邻苯二甲酰亚胺

Database IDs

• CAS Number: 1571-13-7
• EC Number: 216-386-0
• MDL Number: MFCD00005883
• PubChem SID: 162042563; 24848209
• PubChem CID: 74077

CALCULATED PROPERTIES

• Polarizability: 22.178358 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.5103917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1053643
• LogD (pH = 7.4): 2.8640282
• Log P: 3.1096017
• Molar Refractivity: 58.534 cm^3

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Warning: Irritant
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C8HCl4NO2

DETAILS

Sigma Aldrich - 135550

Packaging
1 g in glass bottle