5,6-dichloro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 149872
• Molecular Formular: C8H3Cl2NO2
• Molecular Mass: 216.02092
• Monoisotopic Mass: 214.9540837
• SMILES: c1c2c(cc(c1Cl)Cl)C(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)c2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C8H3Cl2NO2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1-2H,(H,11,12,13)
• InChIKey: QJPBDGMPYPSJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5,6-dichloro-2H-isoindole-1,3-dione
• Synonyms: 4,5-Dichlorophthalimide; 4,5-DICHLOROPHTHALIMIDE; 4,5-二氯酞酰亚胺

Database IDs

• CAS Number: 15997-89-4
• MDL Number: MFCD00015886
• PubChem SID: 24866447; 162244034
• PubChem CID: 251543

CALCULATED PROPERTIES

• Acid pKa: 8.285975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9007704
• LogD (pH = 7.4): 1.8490285
• Log P: 1.9015124
• Molar Refractivity: 48.9244 cm^3
• Polarizability: 18.113394 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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): C8H3Cl2NO2

DETAILS

Sigma Aldrich - 422665

Packaging
5 g in glass bottle